From c2d6726bc21ac3dbb9d6c0e811aed703af85142b Mon Sep 17 00:00:00 2001 From: Jochen Autschbach Date: Thu, 16 Jan 2025 16:49:20 -0500 Subject: [PATCH] IBO localization code improvements added output IAO-based atomic charges and header for IBO table. relevant QA tests were updated. streamlined the code so the IAOs (and minimal basis) are not recreated for virtuals localization when they are already available from a localization of occupied orbitals for a given spin. --- QA/tests/localize-ibo-aa/localize-ibo-aa.out | 220 ++++---- .../localize-ibo-allyl/localize-ibo-allyl.out | 512 +++++++++--------- src/property/hnd_vec_write.F | 9 + src/property/ibo_localization.F | 173 +++--- src/property/localization_driver.F | 186 +++++-- 5 files changed, 640 insertions(+), 460 deletions(-) diff --git a/QA/tests/localize-ibo-aa/localize-ibo-aa.out b/QA/tests/localize-ibo-aa/localize-ibo-aa.out index 0c4f10657b..0590841457 100644 --- a/QA/tests/localize-ibo-aa/localize-ibo-aa.out +++ b/QA/tests/localize-ibo-aa/localize-ibo-aa.out @@ -1,4 +1,4 @@ - argument 1 = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw + argument 1 = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw @@ -89,7 +89,7 @@ task scf property - Northwest Computational Chemistry Package (NWChem) 7.2.1 + Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- @@ -122,17 +122,17 @@ task scf property Job information --------------- - hostname = ja04 - program = /home/workspace/jochena/nwchem/loc-bugfix/bin/LINUX64/nwchem - date = Wed Jan 3 09:35:21 2024 + hostname = ja31 + program = /home/workspace/jochena/nwchem/iboloc-improvements/bin/LINUX64/nwchem + date = Thu Jan 16 16:36:35 2025 - compiled = Wed_Jan_03_09:30:30_2024 - source = /home/workspace/jochena/nwchem/loc-bugfix - nwchem branch = 7.2.1 - nwchem revision = nwchem_on_git-5270-g7a744690ee + compiled = Thu_Jan_16_16:28:10_2025 + source = /home/workspace/jochena/nwchem/iboloc-improvements + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5635-gd15debf189 ga revision = 5.8.0 use scalapack = F - input = /home/workspace/jochena/nwchem/loc-bugfix/QA/tests/localize-ibo-aa/localize-ibo-aa.nw + input = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-aa/localize-ibo-aa.nw prefix = testjob. data base = ./testjob.db status = startup @@ -144,8 +144,8 @@ task scf property Memory information ------------------ - heap = 6553594 doubles = 50.0 Mbytes - stack = 6553599 doubles = 50.0 Mbytes + heap = 6553598 doubles = 50.0 Mbytes + stack = 6553595 doubles = 50.0 Mbytes global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) total = 26214393 doubles = 200.0 Mbytes verify = yes @@ -264,7 +264,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> @@ -277,7 +277,7 @@ task scf property library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-bugfix/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> Basis "iao basis" -> "" (spherical) ----- @@ -486,7 +486,7 @@ task scf property LUMO = -0.055429 - Starting SCF solution at 0.2s + Starting SCF solution at 0.1s @@ -504,19 +504,19 @@ task scf property 1 -265.3310324443 1.42D+00 2.92D-01 0.2 2 -265.4360577045 4.13D-01 8.78D-02 0.3 3 -265.4514376314 3.64D-02 9.22D-03 0.5 - 4 -265.4516512505 1.03D-03 2.34D-04 0.7 - 5 -265.4516513711 7.80D-06 1.92D-06 0.9 + 4 -265.4516512505 1.03D-03 2.34D-04 0.8 + 5 -265.4516513711 7.80D-06 1.92D-06 1.1 Final RHF results ------------------ - Total SCF energy = -265.451651371051 + Total SCF energy = -265.451651371050 One-electron energy = -682.442839763841 - Two-electron energy = 255.473969802116 + Two-electron energy = 255.473969802115 Nuclear repulsion energy = 161.517218590675 - Time for solution = 0.7s + Time for solution = 1.0s Final eigenvalues @@ -557,7 +557,7 @@ task scf property ------------------------------------- Vector 6 Occ=2.000000D+00 E=-1.441125D+00 - MO Center= -1.1D+00, 2.6D-02, 7.5D-17, r^2= 1.2D+00 + MO Center= -1.1D+00, 2.6D-02, 5.0D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.413566 5 O s 30 0.293845 3 C s @@ -565,7 +565,7 @@ task scf property 57 0.208468 5 O s 45 0.150994 4 O s Vector 7 Occ=2.000000D+00 E=-1.338769D+00 - MO Center= -9.1D-01, -4.1D-01, -5.3D-17, r^2= 1.4D+00 + MO Center= -9.1D-01, -4.1D-01, 1.3D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.424994 4 O s 58 -0.352816 5 O s @@ -574,7 +574,7 @@ task scf property 57 -0.176450 5 O s Vector 8 Occ=2.000000D+00 E=-1.070923D+00 - MO Center= 1.1D+00, 2.8D-01, 1.6D-17, r^2= 1.5D+00 + MO Center= 1.1D+00, 2.8D-01, 7.0D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.400200 2 C s 2 0.337172 1 C s @@ -582,7 +582,7 @@ task scf property 17 0.160365 2 C s Vector 9 Occ=2.000000D+00 E=-8.974613D-01 - MO Center= 2.3D-01, 2.6D-01, -3.0D-17, r^2= 3.3D+00 + MO Center= 2.3D-01, 2.6D-01, -1.1D-18, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 -0.305983 3 C s 2 0.303431 1 C s @@ -591,7 +591,7 @@ task scf property 1 -0.152955 1 C s Vector 10 Occ=2.000000D+00 E=-7.642057D-01 - MO Center= 1.6D-01, 3.0D-01, 1.4D-16, r^2= 4.1D+00 + MO Center= 1.6D-01, 3.0D-01, 1.1D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.316925 5 O px 16 -0.241192 2 C s @@ -601,7 +601,7 @@ task scf property 4 0.156757 1 C px 71 0.155748 6 H s Vector 11 Occ=2.000000D+00 E=-7.114488D-01 - MO Center= 2.7D-01, 9.8D-03, -2.5D-16, r^2= 3.1D+00 + MO Center= 2.7D-01, 9.8D-03, -1.4D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.248395 2 C py 81 0.212079 8 H s @@ -611,7 +611,7 @@ task scf property 44 0.168207 4 O s 46 -0.165171 4 O px Vector 12 Occ=2.000000D+00 E=-6.942998D-01 - MO Center= -5.7D-01, -1.8D-01, -7.4D-17, r^2= 3.0D+00 + MO Center= -5.7D-01, -1.8D-01, 2.2D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.332130 5 O py 47 -0.285481 4 O py @@ -621,7 +621,7 @@ task scf property 33 0.150516 3 C py Vector 13 Occ=2.000000D+00 E=-6.290129D-01 - MO Center= -9.9D-01, 1.2D-01, 4.4D-16, r^2= 1.6D+00 + MO Center= -9.9D-01, 1.2D-01, -5.1D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 0.438625 5 O pz 65 0.308876 5 O pz @@ -629,7 +629,7 @@ task scf property 51 0.167682 4 O pz 37 0.158757 3 C pz Vector 14 Occ=2.000000D+00 E=-6.234118D-01 - MO Center= 8.0D-01, 1.3D-02, -4.6D-16, r^2= 3.8D+00 + MO Center= 8.0D-01, 1.3D-02, -3.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.334286 1 C px 76 0.262842 7 H s @@ -638,7 +638,7 @@ task scf property 18 -0.161739 2 C px Vector 15 Occ=2.000000D+00 E=-5.982438D-01 - MO Center= -2.3D-02, 2.4D-01, -8.4D-17, r^2= 3.5D+00 + MO Center= -2.3D-02, 2.4D-01, -8.5D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.305744 5 O py 18 0.273635 2 C px @@ -648,7 +648,7 @@ task scf property 33 -0.180575 3 C py 71 -0.170295 6 H s Vector 16 Occ=2.000000D+00 E=-5.496397D-01 - MO Center= 1.1D+00, 6.0D-02, 5.2D-17, r^2= 3.3D+00 + MO Center= 1.1D+00, 6.0D-02, 1.5D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.298431 1 C py 71 -0.271981 6 H s @@ -657,7 +657,7 @@ task scf property 33 0.163556 3 C py 61 -0.150120 5 O py Vector 17 Occ=2.000000D+00 E=-4.889073D-01 - MO Center= -9.0D-01, -2.5D-01, -2.7D-16, r^2= 2.0D+00 + MO Center= -9.0D-01, -2.5D-01, -3.3D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.430815 5 O pz 48 0.407766 4 O pz @@ -665,7 +665,7 @@ task scf property 34 0.166236 3 C pz Vector 18 Occ=2.000000D+00 E=-4.582158D-01 - MO Center= -5.2D-01, -7.3D-01, 1.5D-18, r^2= 1.9D+00 + MO Center= -5.2D-01, -7.3D-01, 4.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.549426 4 O px 49 0.417524 4 O px @@ -673,7 +673,7 @@ task scf property 64 -0.174821 5 O py 18 0.151160 2 C px Vector 19 Occ=2.000000D+00 E=-4.009704D-01 - MO Center= 1.1D+00, 1.5D-01, 2.8D-16, r^2= 2.0D+00 + MO Center= 1.1D+00, 1.5D-01, -3.6D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.384445 2 C pz 6 0.352495 1 C pz @@ -681,7 +681,7 @@ task scf property 48 -0.214439 4 O pz 51 -0.173233 4 O pz Vector 20 Occ=0.000000D+00 E= 9.067747D-02 - MO Center= 8.9D-01, 1.5D-02, 1.4D-16, r^2= 3.0D+00 + MO Center= 8.9D-01, 1.5D-02, 2.9D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.621145 1 C pz 23 -0.459696 2 C pz @@ -691,7 +691,7 @@ task scf property 65 0.155474 5 O pz Vector 21 Occ=0.000000D+00 E= 1.933962D-01 - MO Center= -2.6D+00, 1.3D-01, -3.8D-16, r^2= 2.6D+00 + MO Center= -2.6D+00, 1.3D-01, 3.3D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 1.532433 9 H s 17 -0.762684 2 C s @@ -701,7 +701,7 @@ task scf property 60 0.181785 5 O px 3 0.180050 1 C s Vector 22 Occ=0.000000D+00 E= 1.990748D-01 - MO Center= 2.4D+00, 1.2D+00, 7.7D-17, r^2= 4.4D+00 + MO Center= 2.4D+00, 1.2D+00, 8.2D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.857859 1 C s 77 -1.791874 7 H s @@ -711,7 +711,7 @@ task scf property 8 0.218519 1 C py 35 0.169789 3 C px Vector 23 Occ=0.000000D+00 E= 2.314259D-01 - MO Center= 1.7D+00, -2.0D-01, -1.4D-15, r^2= 6.0D+00 + MO Center= 1.7D+00, -2.0D-01, 1.2D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.936960 1 C s 72 -1.805329 6 H s @@ -720,7 +720,7 @@ task scf property 8 -0.489914 1 C py 5 -0.154259 1 C py Vector 24 Occ=0.000000D+00 E= 2.626515D-01 - MO Center= 1.3D-01, -2.5D-02, 3.0D-15, r^2= 2.9D+00 + MO Center= 1.3D-01, -2.5D-02, 6.0D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.804941 3 C pz 23 0.756689 2 C pz @@ -730,7 +730,7 @@ task scf property 62 0.158924 5 O pz Vector 25 Occ=0.000000D+00 E= 2.688800D-01 - MO Center= 1.9D+00, 3.8D-01, -1.9D-16, r^2= 6.9D+00 + MO Center= 1.9D+00, 3.8D-01, -1.1D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -1.706163 7 H s 72 1.689090 6 H s @@ -740,7 +740,7 @@ task scf property 87 -0.319009 9 H s 3 -0.288918 1 C s Vector 26 Occ=0.000000D+00 E= 3.855495D-01 - MO Center= -4.6D-01, -2.3D-01, -1.3D-15, r^2= 3.7D+00 + MO Center= -4.6D-01, -2.3D-01, 5.2D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 4.026240 3 C s 45 -1.439431 4 O s @@ -750,7 +750,7 @@ task scf property 50 -0.560923 4 O py 82 -0.528079 8 H s Vector 27 Occ=0.000000D+00 E= 4.475195D-01 - MO Center= 5.8D-01, 2.5D-01, 3.0D-16, r^2= 3.9D+00 + MO Center= 5.8D-01, 2.5D-01, 1.5D-16, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.533345 2 C px 3 -2.731556 1 C s @@ -760,7 +760,7 @@ task scf property 7 0.878572 1 C px 30 0.524028 3 C s Vector 28 Occ=0.000000D+00 E= 4.523376D-01 - MO Center= 1.5D+00, -1.4D-01, 5.7D-17, r^2= 4.3D+00 + MO Center= 1.5D+00, -1.4D-01, -2.4D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 6.048068 2 C s 3 -4.672145 1 C s @@ -770,7 +770,7 @@ task scf property 59 -0.983223 5 O s 36 0.975052 3 C py Vector 29 Occ=0.000000D+00 E= 4.789847D-01 - MO Center= 2.6D-01, 3.3D-01, -2.4D-17, r^2= 3.8D+00 + MO Center= 2.6D-01, 3.3D-01, 1.2D-17, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.858248 2 C s 3 -2.090889 1 C s @@ -780,7 +780,7 @@ task scf property 35 0.814942 3 C px 63 0.614144 5 O px Vector 30 Occ=0.000000D+00 E= 5.702926D-01 - MO Center= 1.4D+00, 5.8D-01, 4.7D-15, r^2= 2.8D+00 + MO Center= 1.4D+00, 5.8D-01, 1.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.332617 2 C s 31 -1.303425 3 C s @@ -830,7 +830,7 @@ task scf property 2 1 1 0 0.077897 0.000000 0.000002 2 1 0 1 -0.000000 0.000000 0.000000 2 0 2 0 -24.880694 0.000000 90.697964 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -22.450650 0.000000 0.000000 @@ -860,45 +860,40 @@ task scf property 3 2.1535052593 1.5156908043 6.80D-01 4 2.1555044144 1.5083642626 1.99D-01 5 2.1555070455 1.5083594177 8.89D-03 - 6 2.1555070209 1.5083589529 8.63D-05 - 7 2.1555070209 1.5083589538 6.36D-06 - 8 2.1555070209 1.5083589538 9.22D-08 - 9 2.1555070209 1.5083589538 5.27D-09 + 6 2.1555070222 1.5083589530 8.63D-05 + 7 2.1555070222 1.5083589538 6.36D-06 + 8 2.1555070222 1.5083589538 9.22D-08 + 9 2.1555070222 1.5083589538 5.27D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (occ) : - 1 -20.408687 2.000 5( 1.00) - 2 -20.147892 2.000 4( 1.00) - 3 -11.292087 2.000 3( 1.00) - 4 -11.136773 2.000 1( 1.00) - 5 -11.124537 2.000 2( 1.00) - 6 -1.380469 2.000 4( 0.60) 3( 0.40) - 7 -1.136467 2.000 5( 0.64) 3( 0.36) - 8 -1.090083 2.000 4( 1.00) - 9 -1.040643 2.000 5( 0.69) 9( 0.31) - 10 -1.025814 2.000 2( 0.50) 1( 0.50) - 11 -0.908331 2.000 3( 0.51) 2( 0.48) - 12 -0.840377 2.000 5( 0.99) - 13 -0.734854 2.000 1( 0.57) 7( 0.42) - 14 -0.727325 2.000 1( 0.58) 6( 0.41) - 15 -0.726630 2.000 2( 0.57) 8( 0.42) - 16 -0.567506 2.000 5( 0.93) 3( 0.06) 4( 0.01) - 17 -0.527005 2.000 4( 0.73) 3( 0.26) - 18 -0.507592 2.000 4( 0.93) 3( 0.04) 5( 0.01) 2( 0.01) - 19 -0.424380 2.000 2( 0.53) 1( 0.43) 3( 0.04) + orbital e(au) occ atom(weight) ... + 1 -20.40869 2.000 5( 1.00) + 2 -20.14789 2.000 4( 1.00) + 3 -11.29209 2.000 3( 1.00) + 4 -11.13677 2.000 1( 1.00) + 5 -11.12454 2.000 2( 1.00) + 6 -1.38047 2.000 4( 0.60) 3( 0.40) + 7 -1.13647 2.000 5( 0.64) 3( 0.36) + 8 -1.09008 2.000 4( 1.00) + 9 -1.04064 2.000 5( 0.69) 9( 0.31) + 10 -1.02581 2.000 2( 0.50) 1( 0.50) + 11 -0.90833 2.000 3( 0.51) 2( 0.48) + 12 -0.84038 2.000 5( 0.99) + 13 -0.73485 2.000 1( 0.57) 7( 0.42) + 14 -0.72732 2.000 1( 0.58) 6( 0.41) + 15 -0.72663 2.000 2( 0.57) 8( 0.42) + 16 -0.56751 2.000 5( 0.93) 3( 0.06) 4( 0.01) + 17 -0.52700 2.000 4( 0.73) 3( 0.26) + 18 -0.50759 2.000 4( 0.93) 3( 0.04) 5( 0.01) 2( 0.01) + 19 -0.42438 2.000 2( 0.53) 1( 0.43) 3( 0.04) IBO localization (occ): IBOs will be stored - in file locorb.movecs, number - 1 to 19 - - - IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 - Significant deviations from zero may indicate - elevated numerical noise in the IAO generation + in file locorb.movecs, number 1 to 19 non-zero singular values: 10 @@ -907,41 +902,60 @@ task scf property iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 7.4855751970 4.3168336458 0.00D+00 - 2 2.3398085416 2.0873841008 7.55D-01 - 3 2.1346570467 1.9908868937 3.58D-01 - 4 2.1348158454 1.9903813928 2.36D-02 - 5 2.1348018590 1.9903804763 1.30D-03 - 6 2.1348017645 1.9903804752 8.92D-05 - 7 2.1348017626 1.9903804751 5.81D-06 - 8 2.1348017626 1.9903804751 3.87D-07 - 9 2.1348017626 1.9903804751 2.53D-08 - 10 2.1348017626 1.9903804751 0.00D+00 + 1 6.6031445756 4.4384470629 0.00D+00 + 2 3.0584618366 2.2466979528 7.65D-01 + 3 2.1352648694 1.9905418351 6.92D-01 + 4 2.1347623003 1.9903836321 1.34D-02 + 5 2.1348015924 1.9903804792 3.23D-03 + 6 2.1348017600 1.9903804746 2.04D-04 + 7 2.1348017624 1.9903804750 1.43D-05 + 8 2.1348017624 1.9903804750 9.45D-07 + 9 2.1348017624 1.9903804750 6.17D-08 + 10 2.1348017624 1.9903804750 5.27D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (vir) : - 1 0.209314 0.000 1( 0.55) 2( 0.44) - 2 0.251712 0.000 3( 0.64) 4( 0.25) 5( 0.07) 2( 0.03) - 3 0.441767 0.000 9( 0.69) 5( 0.30) - 4 0.571110 0.000 7( 0.57) 1( 0.42) - 5 0.576430 0.000 6( 0.58) 1( 0.41) - 6 0.588168 0.000 8( 0.57) 2( 0.42) - 7 0.612417 0.000 3( 0.61) 5( 0.34) 4( 0.04) - 8 0.678788 0.000 2( 0.50) 3( 0.47) 4( 0.02) - 9 0.845663 0.000 3( 0.59) 4( 0.40) - 10 0.862369 0.000 1( 0.50) 2( 0.50) + orbital e(au) occ atom(weight) ... + 1 0.20931 0.000 1( 0.55) 2( 0.44) + 2 0.25171 0.000 3( 0.64) 4( 0.25) 5( 0.07) 2( 0.03) + 3 0.44177 0.000 9( 0.69) 5( 0.30) + 4 0.57111 0.000 7( 0.57) 1( 0.42) + 5 0.57643 0.000 6( 0.58) 1( 0.41) + 6 0.58817 0.000 8( 0.57) 2( 0.42) + 7 0.61242 0.000 3( 0.61) 5( 0.34) 4( 0.04) + 8 0.67879 0.000 2( 0.50) 3( 0.47) 4( 0.02) + 9 0.84566 0.000 3( 0.59) 4( 0.40) + 10 0.86237 0.000 1( 0.50) 2( 0.50) IBO localization (vir): IBOs will be stored - in file locorb.movecs, number - 20 to 29 + in file locorb.movecs, number 20 to 29 IBO transformation (occ.) written to file ./testjob.lmotrans + IAO-based populations + ---------------------------- + + Atom # Charge + --------- ---------------- + C 1 -0.184 + C 2 -0.209 + C 3 0.641 + O 4 -0.545 + O 5 -0.537 + H 6 0.161 + H 7 0.148 + H 8 0.150 + H 9 0.375 + ---------------------------- + sum 0.000 + + IAOs saved to file iaos.movecs (29 orbitals) + Exiting Localization driver routine ------------- @@ -967,7 +981,7 @@ task scf property 1 a.u. = 2.541766 Debyes - Task times cpu: 0.9s wall: 0.9s + Task times cpu: 1.1s wall: 1.1s NWChem Input Module @@ -989,7 +1003,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 14 current total bytes 0 0 - maximum total bytes 139408 22511320 + maximum total bytes 139376 22511288 maximum total K-bytes 140 22512 maximum total M-bytes 1 23 @@ -1047,4 +1061,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 1.0s + Total times cpu: 1.2s wall: 1.2s diff --git a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out index 1a483d94de..e188c300c6 100644 --- a/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out +++ b/QA/tests/localize-ibo-allyl/localize-ibo-allyl.out @@ -1,9 +1,9 @@ - argument 1 = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw + argument 1 = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw - Northwest Computational Chemistry Package (NWChem) 7.2.1 + Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- @@ -36,21 +36,21 @@ Job information --------------- - hostname = ja04 - program = /home/workspace/jochena/nwchem/loc-unr-pr/bin/LINUX64/nwchem - date = Thu Dec 28 11:01:01 2023 + hostname = ja31 + program = /home/workspace/jochena/nwchem/iboloc-improvements/bin/LINUX64/nwchem + date = Thu Jan 16 16:36:41 2025 - compiled = Thu_Dec_28_11:00:19_2023 - source = /home/workspace/jochena/nwchem/loc-unr-pr - nwchem branch = 7.2.1 - nwchem revision = nwchem_on_git-5262-g4cee1d3a03 + compiled = Thu_Jan_16_16:28:10_2025 + source = /home/workspace/jochena/nwchem/iboloc-improvements + nwchem branch = 7.2.3 + nwchem revision = nwchem_on_git-5635-gd15debf189 ga revision = 5.8.0 use scalapack = F - input = /home/workspace/jochena/nwchem/loc-unr-pr/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw + input = /home/workspace/jochena/nwchem/iboloc-improvements/QA/tests/localize-ibo-allyl/localize-ibo-allyl.nw prefix = testjob. data base = ./testjob.db status = startup - nproc = 3 + nproc = 7 time left = -1s @@ -58,10 +58,10 @@ Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + total = 104857593 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -225,7 +225,7 @@ library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> @@ -238,7 +238,7 @@ library name resolved from: environment library file name is: < - /home/workspace/jochena/nwchem/loc-unr-pr/src/basis/libraries/> + /home/workspace/jochena/nwchem/iboloc-improvements/src/basis/libraries/> @@ -445,7 +445,7 @@ Integral file = ./testjob.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 866317 + Max. records in memory = 4 Max. records in file = 366363 No. of bits per label = 8 No. of bits per value = 64 @@ -457,41 +457,41 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./testjob.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 24 Max. recs in file = 4619938 + Max. records in memory = 11 Max. recs in file = 1953760 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.46 25457148 - Stack Space remaining (MW): 26.21 26213660 + Heap Space remaining (MW): 25.81 25813518 + Stack Space remaining (MW): 26.21 26213652 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -117.2264534955 -1.82D+02 4.20D-03 7.87D-02 0.4 + d= 0,ls=0.0,diis 1 -117.2264534786 -1.82D+02 4.20D-03 7.87D-02 0.4 4.37D-03 7.80D-02 - d= 0,ls=0.0,diis 2 -117.2587196811 -3.23D-02 7.78D-04 1.26D-03 0.4 + d= 0,ls=0.0,diis 2 -117.2587196631 -3.23D-02 7.78D-04 1.26D-03 0.5 1.07D-03 1.84D-03 - d= 0,ls=0.0,diis 3 -117.2598149260 -1.10D-03 4.64D-04 8.89D-04 0.5 + d= 0,ls=0.0,diis 3 -117.2598149263 -1.10D-03 4.64D-04 8.89D-04 0.5 2.72D-04 3.90D-04 - d= 0,ls=0.0,diis 4 -117.2602063094 -3.91D-04 8.96D-05 3.18D-05 0.6 + d= 0,ls=0.0,diis 4 -117.2602063095 -3.91D-04 8.96D-05 3.18D-05 0.6 2.25D-04 1.42D-04 - d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.6 + d= 0,ls=0.0,diis 5 -117.2602941371 -8.78D-05 1.43D-04 2.90D-05 0.7 7.98D-05 6.96D-06 Resetting Diis d= 0,ls=0.0,diis 6 -117.2603166651 -2.25D-05 3.71D-05 4.15D-06 0.7 6.09D-05 7.84D-06 - d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.7 + d= 0,ls=0.0,diis 7 -117.2603215407 -4.88D-06 1.28D-05 2.23D-07 0.8 8.81D-06 1.11D-07 - d= 0,ls=0.0,diis 8 -117.2603216042 -6.36D-08 4.92D-06 1.14D-07 0.8 + d= 0,ls=0.0,diis 8 -117.2603216043 -6.36D-08 4.92D-06 1.14D-07 0.8 6.04D-06 1.72D-07 - Total DFT energy = -117.260321604226 - One electron energy = -284.181892305191 - Coulomb energy = 120.312079336051 - Exchange-Corr. energy = -18.079953400152 + Total DFT energy = -117.260321604256 + One electron energy = -284.181892325079 + Coulomb energy = 120.312079357638 + Exchange-Corr. energy = -18.079953401880 Nuclear repulsion energy = 64.689444765066 - Numeric. integr. density = 23.000000853201 + Numeric. integr. density = 23.000000853283 Total iterative time = 0.5s @@ -512,21 +512,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.019144D+01 Symmetry=a1 - MO Center= -3.2D-14, 1.0D-27, 3.9D-01, r^2= 1.8D-01 + MO Center= -2.4D-15, -5.6D-28, 3.9D-01, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.952067 4 C s 1 0.198740 1 C s 37 0.198740 6 C s 21 0.046701 4 C s Vector 2 Occ=1.000000D+00 E=-1.019007D+01 Symmetry=b1 - MO Center= 2.9D-11, 7.8D-19, -2.0D-01, r^2= 1.5D+00 + MO Center= -8.6D-11, -7.4D-19, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701862 1 C s 37 -0.701862 6 C s 2 0.035620 1 C s 38 -0.035620 6 C s Vector 3 Occ=1.000000D+00 E=-1.018994D+01 Symmetry=a1 - MO Center= -2.9D-11, -1.7D-26, -1.4D-01, r^2= 1.5D+00 + MO Center= 8.6D-11, 8.8D-27, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.673109 1 C s 37 0.673109 6 C s @@ -534,7 +534,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 0.034080 6 C s Vector 4 Occ=1.000000D+00 E=-7.875894D-01 Symmetry=a1 - MO Center= 5.0D-15, -2.5D-17, 8.8D-02, r^2= 1.5D+00 + MO Center= 1.3D-14, -3.1D-17, 8.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.309509 4 C s 2 0.226557 1 C s @@ -544,7 +544,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.116999 6 C s 35 0.078408 5 H s Vector 5 Occ=1.000000D+00 E=-6.775622D-01 Symmetry=b1 - MO Center= -5.4D-15, -2.6D-16, -1.1D-01, r^2= 2.6D+00 + MO Center= -1.4D-15, 1.7D-16, -1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.291922 1 C s 38 -0.291922 6 C s @@ -554,7 +554,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 -0.110854 8 H s 16 0.097001 2 H s Vector 6 Occ=1.000000D+00 E=-5.546573D-01 Symmetry=a1 - MO Center= 1.1D-15, 7.9D-17, 4.6D-02, r^2= 2.8D+00 + MO Center= -1.3D-14, 2.6D-30, 4.6D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.244705 4 C s 25 0.225790 4 C s @@ -564,7 +564,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 0.138568 1 C pz 41 0.138568 6 C pz Vector 7 Occ=1.000000D+00 E=-4.739162D-01 Symmetry=a1 - MO Center= 2.1D-15, 2.1D-17, 1.8D-01, r^2= 2.9D+00 + MO Center= 1.1D-14, -7.8D-17, 1.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.272435 4 C pz 3 0.258895 1 C px @@ -574,7 +574,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.110893 3 H s 55 0.110893 8 H s Vector 8 Occ=1.000000D+00 E=-4.318944D-01 Symmetry=b1 - MO Center= -9.1D-15, -4.1D-18, -4.1D-01, r^2= 2.4D+00 + MO Center= -1.6D-15, -1.9D-32, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.304576 1 C pz 41 -0.304576 6 C pz @@ -584,7 +584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.130192 6 C px 9 0.126798 1 C pz Vector 9 Occ=1.000000D+00 E=-3.826093D-01 Symmetry=b1 - MO Center= 6.4D-15, -1.1D-18, 4.8D-03, r^2= 3.3D+00 + MO Center= -1.3D-14, 2.9D-18, 4.8D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.319026 1 C px 39 0.319026 6 C px @@ -594,7 +594,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.125357 6 C px 5 0.120630 1 C pz Vector 10 Occ=1.000000D+00 E=-3.580975D-01 Symmetry=a1 - MO Center= -1.9D-15, 1.4D-17, 1.3D-01, r^2= 2.8D+00 + MO Center= 3.2D-15, -7.9D-18, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.325098 4 C pz 5 -0.253720 1 C pz @@ -604,7 +604,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 0.167195 7 H s 28 0.095924 4 C pz Vector 11 Occ=1.000000D+00 E=-3.155329D-01 Symmetry=b2 - MO Center= 5.3D-15, -1.5D-16, 5.4D-02, r^2= 1.9D+00 + MO Center= -4.6D-15, 2.7D-16, 5.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.352195 4 C py 4 0.315364 1 C py @@ -612,7 +612,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 44 0.215742 6 C py 27 0.205267 4 C py Vector 12 Occ=1.000000D+00 E=-1.929868D-01 Symmetry=a2 - MO Center= -5.9D-15, 2.9D-16, -1.9D-01, r^2= 2.6D+00 + MO Center= 3.7D-15, -2.3D-16, -1.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.435275 1 C py 40 -0.435275 6 C py @@ -620,7 +620,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.053428 4 C dxy Vector 13 Occ=0.000000D+00 E= 4.890987D-02 Symmetry=b2 - MO Center= 4.0D-16, -4.2D-16, 1.8D-01, r^2= 2.3D+00 + MO Center= 9.3D-16, 1.7D-16, 1.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.742887 4 C py 23 0.494038 4 C py @@ -630,7 +630,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 14 0.029054 1 C dyz 50 0.029054 6 C dyz Vector 14 Occ=0.000000D+00 E= 1.104751D-01 Symmetry=a1 - MO Center= 5.4D-16, -3.1D-17, 6.1D-01, r^2= 5.6D+00 + MO Center= -9.5D-15, 1.4D-17, 6.1D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.062176 3 H s 55 1.062176 8 H s @@ -640,7 +640,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 -0.422910 4 C pz 17 0.361915 2 H s Vector 15 Occ=0.000000D+00 E= 1.344455D-01 Symmetry=a1 - MO Center= 3.9D-14, -1.4D-17, -7.2D-01, r^2= 4.8D+00 + MO Center= 3.8D-14, 3.6D-17, -7.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.251323 2 H s 53 1.251323 7 H s @@ -650,7 +650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.278675 4 C pz 5 0.227735 1 C pz Vector 16 Occ=0.000000D+00 E= 1.506067D-01 Symmetry=b1 - MO Center= -4.1D-14, 1.3D-16, -4.5D-01, r^2= 6.2D+00 + MO Center= -3.2D-14, -5.8D-17, -4.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.774875 1 C s 42 -1.774875 6 C s @@ -660,7 +660,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.195376 6 C px 2 0.138501 1 C s Vector 17 Occ=0.000000D+00 E= 1.954423D-01 Symmetry=b1 - MO Center= 3.8D-16, 2.5D-18, -2.9D-01, r^2= 6.4D+00 + MO Center= 5.1D-15, -1.6D-17, -2.9D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.319508 3 H s 55 -1.319508 8 H s @@ -670,7 +670,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.238701 1 C pz 41 0.238701 6 C pz Vector 18 Occ=0.000000D+00 E= 1.999659D-01 Symmetry=a1 - MO Center= 1.2D-14, -8.2D-18, 7.5D-01, r^2= 5.3D+00 + MO Center= -6.5D-15, 1.7D-17, 7.5D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.196924 4 C s 36 -1.558443 5 H s @@ -680,7 +680,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -0.703306 7 H s 6 -0.649042 1 C s Vector 19 Occ=0.000000D+00 E= 3.087357D-01 Symmetry=a1 - MO Center= 1.6D-15, -3.3D-17, -2.0D-01, r^2= 4.9D+00 + MO Center= 1.1D-15, -7.3D-17, -2.0D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.443353 4 C s 28 -2.413506 4 C pz @@ -690,7 +690,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.863600 8 H s 17 0.503457 2 H s Vector 20 Occ=0.000000D+00 E= 3.730297D-01 Symmetry=b1 - MO Center= -1.2D-14, -1.5D-17, -1.3D-01, r^2= 4.4D+00 + MO Center= -3.4D-15, 1.2D-16, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.400554 4 C px 6 -1.984631 1 C s @@ -700,7 +700,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 1.070686 7 H s 22 0.359473 4 C px Vector 21 Occ=0.000000D+00 E= 4.993834D-01 Symmetry=b1 - MO Center= 6.5D-16, 3.9D-17, 3.5D-01, r^2= 3.5D+00 + MO Center= 9.3D-16, 2.1D-17, 3.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.032454 4 C px 7 -0.495359 1 C px @@ -710,7 +710,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.338940 1 C pz 41 0.338940 6 C pz Vector 22 Occ=0.000000D+00 E= 5.173637D-01 Symmetry=a1 - MO Center= 7.8D-16, 1.7D-15, -2.9D-01, r^2= 2.8D+00 + MO Center= -1.1D-15, 1.4D-15, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.582212 1 C px 43 -0.582212 6 C px @@ -720,7 +720,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.245895 1 C s 42 -0.245895 6 C s Vector 23 Occ=0.000000D+00 E= 5.255651D-01 Symmetry=b2 - MO Center= 1.1D-15, -8.9D-16, -1.4D-01, r^2= 3.1D+00 + MO Center= -2.3D-15, -1.5D-15, -1.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.678296 1 C py 40 0.678296 6 C py @@ -730,7 +730,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.034594 6 C dxy 14 0.031037 1 C dyz Vector 24 Occ=0.000000D+00 E= 5.897374D-01 Symmetry=a2 - MO Center= -6.0D-16, -6.1D-17, -2.0D-01, r^2= 3.7D+00 + MO Center= 4.6D-17, -9.9D-16, -2.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.872708 1 C py 44 -0.872708 6 C py @@ -739,7 +739,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.049938 6 C dxy Vector 25 Occ=0.000000D+00 E= 6.216112D-01 Symmetry=a1 - MO Center= -3.8D-15, -8.7D-16, 5.9D-01, r^2= 2.4D+00 + MO Center= 6.9D-15, -1.1D-15, 5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.160720 4 C s 21 -0.593664 4 C s @@ -749,7 +749,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 0.427398 6 C pz 18 -0.301836 3 H s Vector 26 Occ=0.000000D+00 E= 6.440811D-01 Symmetry=a1 - MO Center= 4.7D-14, 9.1D-17, -3.8D-01, r^2= 3.4D+00 + MO Center= -1.4D-14, -8.4D-16, -3.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.879404 4 C s 9 -0.718417 1 C pz @@ -759,7 +759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.419258 2 H s 52 -0.419258 7 H s Vector 27 Occ=0.000000D+00 E= 6.575335D-01 Symmetry=b1 - MO Center= -3.8D-14, -9.6D-17, -1.9D-01, r^2= 3.6D+00 + MO Center= 1.4D-14, 1.2D-15, -1.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.803179 4 C px 22 -0.674073 4 C px @@ -769,7 +769,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.357264 3 H s 54 0.357264 8 H s Vector 28 Occ=0.000000D+00 E= 6.633980D-01 Symmetry=b2 - MO Center= 5.2D-17, 5.6D-16, 4.1D-01, r^2= 2.6D+00 + MO Center= 2.1D-15, 1.7D-15, 4.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.581315 4 C py 23 -0.996718 4 C py @@ -779,7 +779,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.044518 4 C dyz Vector 29 Occ=0.000000D+00 E= 8.464557D-01 Symmetry=a1 - MO Center= -3.1D-14, 2.3D-17, -5.2D-01, r^2= 4.0D+00 + MO Center= -4.5D-14, 1.5D-17, -5.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.301288 4 C pz 9 -1.764844 1 C pz @@ -789,7 +789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 1.071625 8 H s 7 -1.033651 1 C px Vector 30 Occ=0.000000D+00 E= 8.626675D-01 Symmetry=b1 - MO Center= 1.8D-14, -2.6D-18, -1.4D-01, r^2= 4.9D+00 + MO Center= 7.7D-14, 1.6D-17, -1.4D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.619782 1 C pz 45 -1.619782 6 C pz @@ -799,7 +799,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 -0.713957 4 C px 5 -0.676726 1 C pz Vector 31 Occ=0.000000D+00 E= 8.833233D-01 Symmetry=a1 - MO Center= -2.2D-15, -6.2D-18, 1.2D+00, r^2= 1.9D+00 + MO Center= -1.4D-14, 6.5D-18, 1.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.486162 4 C pz 36 -2.429060 5 H s @@ -809,7 +809,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.481149 1 C px 43 0.481149 6 C px Vector 32 Occ=0.000000D+00 E= 9.215954D-01 Symmetry=a1 - MO Center= 1.8D-14, -6.1D-17, -1.5D-01, r^2= 5.0D+00 + MO Center= -2.1D-14, -1.3D-17, -1.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.242249 4 C s 19 -1.175595 3 H s @@ -819,7 +819,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.718653 6 C s 17 -0.588252 2 H s Vector 33 Occ=0.000000D+00 E= 9.405175D-01 Symmetry=b1 - MO Center= -2.1D-15, 1.5D-17, -4.0D-01, r^2= 4.1D+00 + MO Center= 9.4D-15, 2.7D-17, -4.0D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.588414 4 C px 7 1.422824 1 C px @@ -829,7 +829,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 1.014710 6 C s 19 -0.679485 3 H s Vector 34 Occ=0.000000D+00 E= 9.945514D-01 Symmetry=b1 - MO Center= 5.5D-14, -7.7D-17, -1.8D-01, r^2= 3.7D+00 + MO Center= 7.0D-15, -2.2D-17, -1.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.130016 1 C s 42 -4.130016 6 C s @@ -839,7 +839,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.677197 7 H s 19 -0.563915 3 H s Vector 35 Occ=0.000000D+00 E= 1.116321D+00 Symmetry=b1 - MO Center= -5.3D-15, -1.0D-17, -2.4D-02, r^2= 3.7D+00 + MO Center= -1.6D-13, -2.0D-16, -2.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.458815 4 C px 9 -2.391694 1 C pz @@ -849,7 +849,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.653128 7 H s 18 0.570703 3 H s Vector 36 Occ=0.000000D+00 E= 1.136036D+00 Symmetry=a1 - MO Center= -7.3D-14, -2.4D-17, 3.7D-01, r^2= 3.1D+00 + MO Center= 1.3D-13, 6.4D-17, 3.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.019867 4 C s 6 -3.465096 1 C s @@ -859,7 +859,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.707987 1 C px 43 -0.707987 6 C px Vector 37 Occ=0.000000D+00 E= 1.324032D+00 Symmetry=a1 - MO Center= 4.0D-15, -8.2D-17, 3.3D-02, r^2= 3.3D+00 + MO Center= 8.5D-15, -6.0D-18, 3.3D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.802933 4 C pz 25 -3.657206 4 C s @@ -869,7 +869,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -1.452212 6 C pz 21 0.836613 4 C s Vector 38 Occ=0.000000D+00 E= 1.363767D+00 Symmetry=a2 - MO Center= -3.4D-15, -6.1D-18, 6.6D-02, r^2= 1.6D+00 + MO Center= -2.2D-15, 2.0D-16, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.977038 4 C dxy 11 -0.612249 1 C dxy @@ -878,7 +878,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.125983 6 C py Vector 39 Occ=0.000000D+00 E= 1.464994D+00 Symmetry=b2 - MO Center= -1.1D-15, -3.1D-17, 1.4D-01, r^2= 1.5D+00 + MO Center= 6.2D-15, 5.0D-18, 1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.122325 4 C dyz 11 0.751855 1 C dxy @@ -888,7 +888,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.039799 4 C py Vector 40 Occ=0.000000D+00 E= 1.662901D+00 Symmetry=a2 - MO Center= -3.5D-15, -2.6D-17, -2.0D-01, r^2= 2.1D+00 + MO Center= 1.2D-14, -7.9D-18, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.969638 1 C dyz 50 -0.969638 6 C dyz @@ -898,7 +898,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.026174 4 C dxy Vector 41 Occ=0.000000D+00 E= 1.708594D+00 Symmetry=b2 - MO Center= 7.3D-15, 1.3D-19, -1.3D-01, r^2= 2.1D+00 + MO Center= -1.6D-14, -7.0D-17, -1.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.186376 1 C dyz 50 1.186376 6 C dyz @@ -908,7 +908,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.053411 6 C dxy 4 -0.049333 1 C py Vector 42 Occ=0.000000D+00 E= 1.855904D+00 Symmetry=a1 - MO Center= -3.1D-15, -7.5D-18, 7.4D-02, r^2= 2.0D+00 + MO Center= 3.3D-15, 1.6D-17, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.528929 4 C s 32 -0.617958 4 C dyy @@ -918,7 +918,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 34 0.435676 4 C dzz 18 -0.328060 3 H s Vector 43 Occ=0.000000D+00 E= 1.913622D+00 Symmetry=b1 - MO Center= -1.6D-15, 5.6D-19, 7.1D-03, r^2= 1.9D+00 + MO Center= 2.9D-17, 1.4D-18, 7.1D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.107155 4 C dxz 26 -0.487225 4 C px @@ -928,7 +928,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.273865 1 C s 38 -0.273865 6 C s Vector 44 Occ=0.000000D+00 E= 1.947782D+00 Symmetry=a1 - MO Center= -7.8D-16, 1.9D-17, 1.8D-01, r^2= 2.0D+00 + MO Center= 4.4D-15, -4.9D-18, 1.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.127875 4 C pz 12 0.756990 1 C dxz @@ -938,7 +938,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.312872 1 C s 42 0.312872 6 C s Vector 45 Occ=0.000000D+00 E= 2.101913D+00 Symmetry=b1 - MO Center= 5.5D-15, 9.5D-18, -1.6D-01, r^2= 2.6D+00 + MO Center= 4.4D-15, 2.1D-17, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.367107 1 C s 42 -1.367107 6 C s @@ -948,7 +948,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.535185 8 H s 15 0.372899 1 C dzz Vector 46 Occ=0.000000D+00 E= 2.189658D+00 Symmetry=b2 - MO Center= 1.1D-15, 1.3D-16, 5.8D-02, r^2= 1.7D+00 + MO Center= 2.7D-16, -3.6D-18, 5.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.336057 4 C dyz 11 -1.065414 1 C dxy @@ -958,7 +958,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.096204 4 C py 4 0.026693 1 C py Vector 47 Occ=0.000000D+00 E= 2.216936D+00 Symmetry=a1 - MO Center= -2.7D-15, 5.0D-18, -1.4D-01, r^2= 2.2D+00 + MO Center= -5.8D-15, 1.7D-18, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.667641 1 C dxz 48 -0.667641 6 C dxz @@ -968,7 +968,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.444709 4 C dyy 6 0.390761 1 C s Vector 48 Occ=0.000000D+00 E= 2.314741D+00 Symmetry=b1 - MO Center= 2.2D-15, 4.6D-18, -1.9D-01, r^2= 2.5D+00 + MO Center= -3.7D-15, -8.0D-18, -1.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.192320 1 C dxz 48 1.192320 6 C dxz @@ -978,7 +978,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.415523 7 H s 13 0.399540 1 C dyy Vector 49 Occ=0.000000D+00 E= 2.443102D+00 Symmetry=a2 - MO Center= -5.6D-16, 6.7D-17, 1.7D-01, r^2= 1.6D+00 + MO Center= -1.2D-15, -1.5D-16, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.654040 4 C dxy 11 0.862748 1 C dxy @@ -988,7 +988,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.085619 6 C py Vector 50 Occ=0.000000D+00 E= 2.533427D+00 Symmetry=a1 - MO Center= -1.8D-15, 5.8D-18, 9.2D-02, r^2= 2.0D+00 + MO Center= -1.8D-14, -2.6D-17, 9.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.191104 4 C s 6 -1.848199 1 C s @@ -998,7 +998,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.669902 6 C dxx 13 0.523227 1 C dyy Vector 51 Occ=0.000000D+00 E= 2.778110D+00 Symmetry=b1 - MO Center= 4.2D-15, 9.3D-19, 1.4D-01, r^2= 1.8D+00 + MO Center= 1.1D-14, -2.9D-18, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.994653 4 C dxz 26 1.832278 4 C px @@ -1008,7 +1008,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.587356 4 C px 7 0.580886 1 C px Vector 52 Occ=0.000000D+00 E= 2.904610D+00 Symmetry=a1 - MO Center= 1.1D-15, 1.2D-17, 1.5D-01, r^2= 1.7D+00 + MO Center= 2.0D-15, 1.0D-18, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.749688 4 C s 12 1.130343 1 C dxz @@ -1018,7 +1018,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.527528 1 C px 43 -0.527528 6 C px Vector 53 Occ=0.000000D+00 E= 4.069168D+00 Symmetry=a1 - MO Center= 1.5D-14, 1.6D-18, 3.3D-02, r^2= 1.7D+00 + MO Center= 2.5D-15, 2.5D-18, 3.3D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.860006 4 C s 2 1.783752 1 C s @@ -1028,7 +1028,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -1.011424 6 C dyy 10 -1.005816 1 C dxx Vector 54 Occ=0.000000D+00 E= 4.132941D+00 Symmetry=b1 - MO Center= -1.6D-14, 3.2D-18, -2.1D-01, r^2= 2.3D+00 + MO Center= -8.1D-16, -7.3D-17, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.109301 1 C s 38 -2.109301 6 C s @@ -1038,7 +1038,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 1.300055 6 C dyy 51 1.305840 6 C dzz Vector 55 Occ=0.000000D+00 E= 4.378798D+00 Symmetry=a1 - MO Center= 7.8D-18, -6.2D-19, 2.2D-01, r^2= 1.6D+00 + MO Center= 1.4D-15, 2.0D-18, 2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.305576 4 C s 25 2.249791 4 C s @@ -1052,20 +1052,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.019474D+01 Symmetry=a1 - MO Center= -8.8D-17, -4.6D-30, 4.4D-01, r^2= 3.0D-02 + MO Center= 1.4D-19, 0.0D+00, 4.4D-01, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.992296 4 C s 21 0.049641 4 C s Vector 2 Occ=1.000000D+00 E=-1.018112D+01 Symmetry=b1 - MO Center= 5.0D-10, -3.5D-17, -2.0D-01, r^2= 1.5D+00 + MO Center= 1.3D-16, 2.4D-35, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702106 1 C s 37 -0.702106 6 C s 2 0.033995 1 C s 38 -0.033995 6 C s Vector 3 Occ=1.000000D+00 E=-1.018110D+01 Symmetry=a1 - MO Center= -5.0D-10, -4.4D-27, -2.0D-01, r^2= 1.5D+00 + MO Center= 7.9D-16, -4.5D-26, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701782 1 C s 37 0.701782 6 C s @@ -1073,7 +1073,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 -0.029557 4 C s Vector 4 Occ=1.000000D+00 E=-7.769008D-01 Symmetry=a1 - MO Center= -3.0D-15, -3.4D-17, 1.4D-01, r^2= 1.4D+00 + MO Center= 1.3D-15, 2.7D-18, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.331598 4 C s 25 0.223429 4 C s @@ -1083,7 +1083,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 -0.109586 6 C s 35 0.085654 5 H s Vector 5 Occ=1.000000D+00 E=-6.523638D-01 Symmetry=b1 - MO Center= 1.5D-16, 7.0D-17, -1.0D-01, r^2= 2.6D+00 + MO Center= -1.1D-15, -7.8D-33, -1.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.283500 1 C s 38 -0.283500 6 C s @@ -1093,7 +1093,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 -0.118511 8 H s 16 0.101912 2 H s Vector 6 Occ=1.000000D+00 E=-5.479289D-01 Symmetry=a1 - MO Center= 6.0D-15, 3.5D-31, 7.0D-03, r^2= 2.9D+00 + MO Center= -1.9D-15, -6.1D-18, 7.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.227759 4 C s 25 0.206542 4 C s @@ -1103,7 +1103,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.142813 2 H s 52 -0.142813 7 H s Vector 7 Occ=1.000000D+00 E=-4.691647D-01 Symmetry=a1 - MO Center= -1.8D-14, 7.2D-17, 2.0D-01, r^2= 3.0D+00 + MO Center= -1.2D-14, -2.8D-17, 2.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.277367 4 C pz 3 0.256734 1 C px @@ -1113,7 +1113,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.122014 6 C pz 55 0.122187 8 H s Vector 8 Occ=1.000000D+00 E=-4.259626D-01 Symmetry=b1 - MO Center= 2.3D-15, 1.8D-17, -4.2D-01, r^2= 2.4D+00 + MO Center= -1.5D-15, -1.4D-17, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.310586 4 C px 5 0.296500 1 C pz @@ -1123,7 +1123,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 39 -0.129585 6 C px 9 0.116956 1 C pz Vector 9 Occ=1.000000D+00 E=-3.768311D-01 Symmetry=b1 - MO Center= -7.0D-15, 1.2D-17, 5.9D-03, r^2= 3.3D+00 + MO Center= 1.6D-14, 2.0D-17, 5.9D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.310358 1 C px 39 0.310358 6 C px @@ -1133,7 +1133,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.120007 6 C pz 7 0.115093 1 C px Vector 10 Occ=1.000000D+00 E=-3.555026D-01 Symmetry=a1 - MO Center= 2.1D-14, -1.7D-17, 9.0D-02, r^2= 2.9D+00 + MO Center= -1.9D-16, -5.4D-32, 9.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.323425 4 C pz 5 -0.251006 1 C pz @@ -1143,7 +1143,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 0.172854 7 H s 18 -0.097878 3 H s Vector 11 Occ=1.000000D+00 E=-2.835423D-01 Symmetry=b2 - MO Center= -2.2D-15, -4.1D-16, 1.8D-01, r^2= 1.6D+00 + MO Center= -7.1D-16, -1.1D-16, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.442357 4 C py 27 0.298528 4 C py @@ -1151,7 +1151,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.163551 1 C py 44 0.163551 6 C py Vector 12 Occ=0.000000D+00 E=-6.761653D-02 Symmetry=a2 - MO Center= 2.3D-15, -7.4D-17, -1.9D-01, r^2= 2.7D+00 + MO Center= 6.8D-15, 2.3D-16, -1.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.428097 1 C py 44 -0.428097 6 C py @@ -1159,7 +1159,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 0.060469 4 C dxy Vector 13 Occ=0.000000D+00 E= 7.656088D-02 Symmetry=b2 - MO Center= -1.8D-16, 4.4D-16, 4.4D-02, r^2= 2.6D+00 + MO Center= -5.9D-15, -1.1D-16, 4.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.697685 4 C py 8 -0.549964 1 C py @@ -1169,7 +1169,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.034002 6 C dxy 14 0.025565 1 C dyz Vector 14 Occ=0.000000D+00 E= 1.140651D-01 Symmetry=a1 - MO Center= -2.7D-15, -4.8D-17, 8.4D-01, r^2= 5.0D+00 + MO Center= -9.1D-16, -2.0D-17, 8.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -1.200264 5 H s 25 1.141660 4 C s @@ -1179,7 +1179,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.470279 4 C pz 24 0.240722 4 C pz Vector 15 Occ=0.000000D+00 E= 1.390082D-01 Symmetry=a1 - MO Center= -3.4D-16, 1.3D-16, -9.1D-01, r^2= 4.6D+00 + MO Center= -2.7D-16, -4.0D-18, -9.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.297363 2 H s 53 1.297363 7 H s @@ -1189,7 +1189,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.229626 4 C pz 5 0.220610 1 C pz Vector 16 Occ=0.000000D+00 E= 1.597482D-01 Symmetry=b1 - MO Center= -7.3D-15, -7.1D-17, -4.3D-01, r^2= 6.3D+00 + MO Center= -1.6D-15, -5.5D-17, -4.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.773036 1 C s 42 -1.773036 6 C s @@ -1199,7 +1199,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.227097 6 C px 2 0.138620 1 C s Vector 17 Occ=0.000000D+00 E= 1.995138D-01 Symmetry=b1 - MO Center= 1.4D-13, -5.2D-18, -3.2D-01, r^2= 6.4D+00 + MO Center= 7.8D-17, -5.1D-17, -3.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.311277 3 H s 55 -1.311277 8 H s @@ -1209,7 +1209,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.239504 1 C pz 41 0.239504 6 C pz Vector 18 Occ=0.000000D+00 E= 2.028556D-01 Symmetry=a1 - MO Center= -1.3D-13, -4.3D-16, 7.3D-01, r^2= 5.4D+00 + MO Center= -5.5D-16, 1.6D-16, 7.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.099978 4 C s 36 -1.526444 5 H s @@ -1219,7 +1219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 -0.696301 7 H s 6 -0.667051 1 C s Vector 19 Occ=0.000000D+00 E= 3.114851D-01 Symmetry=a1 - MO Center= -2.5D-15, -1.4D-16, -2.3D-01, r^2= 4.9D+00 + MO Center= -2.6D-14, -1.5D-17, -2.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.500319 4 C s 28 -2.411788 4 C pz @@ -1229,7 +1229,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 55 -0.834764 8 H s 17 0.516670 2 H s Vector 20 Occ=0.000000D+00 E= 3.768865D-01 Symmetry=b1 - MO Center= -3.2D-15, -2.9D-31, -1.2D-01, r^2= 4.4D+00 + MO Center= 1.2D-14, 6.8D-17, -1.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.437614 4 C px 6 -2.016033 1 C s @@ -1239,7 +1239,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 1.059208 7 H s 22 0.341559 4 C px Vector 21 Occ=0.000000D+00 E= 5.028433D-01 Symmetry=b1 - MO Center= 1.9D-15, 1.4D-16, 3.3D-01, r^2= 3.6D+00 + MO Center= 1.6D-15, 2.5D-17, 3.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.021134 4 C px 7 -0.505202 1 C px @@ -1249,7 +1249,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.332847 1 C pz 41 0.332847 6 C pz Vector 22 Occ=0.000000D+00 E= 5.202561D-01 Symmetry=a1 - MO Center= -7.1D-16, -1.1D-15, -2.9D-01, r^2= 2.8D+00 + MO Center= 3.2D-15, -8.6D-16, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.555773 1 C px 43 -0.555773 6 C px @@ -1259,7 +1259,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.246382 1 C s 38 0.246382 6 C s Vector 23 Occ=0.000000D+00 E= 5.571645D-01 Symmetry=b2 - MO Center= 1.5D-17, 1.2D-15, 4.1D-02, r^2= 2.7D+00 + MO Center= -3.2D-16, 3.4D-16, 4.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.614597 1 C py 40 0.614597 6 C py @@ -1269,7 +1269,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.042663 6 C dxy 14 0.028284 1 C dyz Vector 24 Occ=0.000000D+00 E= 6.241132D-01 Symmetry=a1 - MO Center= 4.1D-17, 2.9D-16, 6.5D-01, r^2= 2.2D+00 + MO Center= -4.3D-15, 1.2D-16, 6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.099269 4 C s 35 -0.574098 5 H s @@ -1279,7 +1279,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 0.375126 6 C s 5 -0.304644 1 C pz Vector 25 Occ=0.000000D+00 E= 6.352573D-01 Symmetry=a2 - MO Center= 8.4D-15, -1.9D-15, -2.0D-01, r^2= 3.6D+00 + MO Center= -4.3D-15, -3.5D-16, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.851980 1 C py 44 -0.851980 6 C py @@ -1288,7 +1288,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 47 0.050706 6 C dxy Vector 26 Occ=0.000000D+00 E= 6.548109D-01 Symmetry=a1 - MO Center= 1.9D-16, 1.3D-16, -4.2D-01, r^2= 3.5D+00 + MO Center= -3.9D-15, 1.5D-15, -4.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.052954 4 C s 9 -0.661538 1 C pz @@ -1298,7 +1298,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 16 -0.419259 2 H s 52 -0.419259 7 H s Vector 27 Occ=0.000000D+00 E= 6.662205D-01 Symmetry=b2 - MO Center= -8.3D-15, 1.7D-17, 2.4D-01, r^2= 3.0D+00 + MO Center= 4.5D-15, -1.4D-15, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.506410 4 C py 23 -0.881895 4 C py @@ -1308,7 +1308,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 33 0.027194 4 C dyz Vector 28 Occ=0.000000D+00 E= 6.717053D-01 Symmetry=b1 - MO Center= 6.7D-18, 1.7D-15, -1.7D-01, r^2= 3.6D+00 + MO Center= 1.4D-14, 3.3D-16, -1.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.837672 4 C px 22 -0.700328 4 C px @@ -1318,7 +1318,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.348244 3 H s 54 0.348244 8 H s Vector 29 Occ=0.000000D+00 E= 8.520725D-01 Symmetry=a1 - MO Center= 1.0D-15, -1.6D-17, -4.2D-01, r^2= 4.0D+00 + MO Center= -9.6D-14, 7.6D-18, -4.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 2.457751 4 C pz 9 -1.758125 1 C pz @@ -1328,7 +1328,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -1.077018 1 C px 43 1.077018 6 C px Vector 30 Occ=0.000000D+00 E= 8.688124D-01 Symmetry=b1 - MO Center= 1.3D-15, -5.8D-18, -1.6D-01, r^2= 4.8D+00 + MO Center= 9.7D-14, -9.3D-19, -1.6D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.597590 1 C pz 45 -1.597590 6 C pz @@ -1338,7 +1338,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.687320 1 C pz 26 -0.684001 4 C px Vector 31 Occ=0.000000D+00 E= 8.814865D-01 Symmetry=a1 - MO Center= -2.6D-16, 5.4D-17, 1.2D+00, r^2= 2.1D+00 + MO Center= 4.3D-15, -7.1D-17, 1.2D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -2.366623 5 H s 28 2.321887 4 C pz @@ -1348,7 +1348,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 -0.391498 1 C px 43 0.391498 6 C px Vector 32 Occ=0.000000D+00 E= 9.300733D-01 Symmetry=a1 - MO Center= 1.1D-13, -1.5D-17, -1.7D-01, r^2= 4.9D+00 + MO Center= 6.1D-14, 2.6D-16, -1.7D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.450458 4 C s 19 -1.125088 3 H s @@ -1358,7 +1358,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.691022 6 C s 17 -0.606399 2 H s Vector 33 Occ=0.000000D+00 E= 9.475574D-01 Symmetry=b1 - MO Center= -1.3D-13, -3.0D-18, -3.9D-01, r^2= 4.1D+00 + MO Center= -7.7D-14, -2.5D-18, -3.9D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.582639 4 C px 7 1.434236 1 C px @@ -1368,7 +1368,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 42 1.047775 6 C s 19 -0.696168 3 H s Vector 34 Occ=0.000000D+00 E= 1.012077D+00 Symmetry=b1 - MO Center= 1.3D-13, 5.1D-17, -1.7D-01, r^2= 3.7D+00 + MO Center= 5.8D-14, -1.8D-16, -1.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.147133 1 C s 42 -4.147133 6 C s @@ -1378,7 +1378,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.655361 7 H s 19 -0.582730 3 H s Vector 35 Occ=0.000000D+00 E= 1.121951D+00 Symmetry=b1 - MO Center= 3.4D-13, -2.1D-17, -3.3D-02, r^2= 3.7D+00 + MO Center= 2.6D-13, -1.5D-17, -3.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 3.426464 4 C px 9 -2.401597 1 C pz @@ -1388,7 +1388,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.668465 7 H s 18 0.566084 3 H s Vector 36 Occ=0.000000D+00 E= 1.142663D+00 Symmetry=a1 - MO Center= -4.8D-13, 3.2D-17, 3.5D-01, r^2= 3.2D+00 + MO Center= -3.1D-13, 8.7D-17, 3.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.900483 4 C s 6 -3.482659 1 C s @@ -1398,7 +1398,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.666599 1 C px 43 -0.666599 6 C px Vector 37 Occ=0.000000D+00 E= 1.325929D+00 Symmetry=a1 - MO Center= 1.8D-14, 3.0D-18, 3.0D-02, r^2= 3.3D+00 + MO Center= 2.3D-14, 1.1D-17, 3.0D-02, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 4.804745 4 C pz 25 -3.700914 4 C s @@ -1408,7 +1408,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 45 -1.452669 6 C pz 21 0.853267 4 C s Vector 38 Occ=0.000000D+00 E= 1.385096D+00 Symmetry=a2 - MO Center= 2.7D-17, -3.7D-18, 7.9D-02, r^2= 1.5D+00 + MO Center= -5.9D-17, 2.5D-17, 7.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.015955 4 C dxy 11 -0.593627 1 C dxy @@ -1417,7 +1417,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.135300 6 C py Vector 39 Occ=0.000000D+00 E= 1.478302D+00 Symmetry=b2 - MO Center= -6.6D-18, -5.4D-19, 1.7D-01, r^2= 1.4D+00 + MO Center= 4.1D-16, 6.7D-18, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.186783 4 C dyz 11 0.716035 1 C dxy @@ -1427,7 +1427,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.051846 4 C py Vector 40 Occ=0.000000D+00 E= 1.707307D+00 Symmetry=a2 - MO Center= 7.1D-15, 2.5D-17, -2.0D-01, r^2= 2.1D+00 + MO Center= -9.9D-15, 8.2D-19, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.972016 1 C dyz 50 -0.972016 6 C dyz @@ -1436,7 +1436,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 0.032172 1 C py 40 -0.032172 6 C py Vector 41 Occ=0.000000D+00 E= 1.748061D+00 Symmetry=b2 - MO Center= -6.7D-15, -2.1D-18, -1.4D-01, r^2= 2.1D+00 + MO Center= 8.7D-15, 1.1D-18, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.194517 1 C dyz 50 1.194517 6 C dyz @@ -1446,7 +1446,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.048399 6 C py Vector 42 Occ=0.000000D+00 E= 1.878364D+00 Symmetry=a1 - MO Center= -5.4D-16, -2.2D-17, 1.4D-01, r^2= 1.9D+00 + MO Center= -7.4D-15, 9.7D-18, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.584048 4 C s 32 -0.652518 4 C dyy @@ -1456,7 +1456,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.455578 4 C s 35 -0.428338 5 H s Vector 43 Occ=0.000000D+00 E= 1.918223D+00 Symmetry=b1 - MO Center= 3.6D-15, 9.0D-18, 2.7D-03, r^2= 1.9D+00 + MO Center= -5.9D-15, -2.6D-18, 2.7D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.116981 4 C dxz 26 -0.531814 4 C px @@ -1466,7 +1466,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 -0.270794 1 C px 39 -0.270794 6 C px Vector 44 Occ=0.000000D+00 E= 1.954984D+00 Symmetry=a1 - MO Center= -2.9D-15, 2.7D-18, 1.5D-01, r^2= 1.9D+00 + MO Center= 8.1D-15, 1.4D-17, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.205644 4 C pz 25 -0.818059 4 C s @@ -1476,7 +1476,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.374202 1 C s 42 0.374202 6 C s Vector 45 Occ=0.000000D+00 E= 2.140517D+00 Symmetry=b1 - MO Center= 5.0D-16, 3.1D-17, -1.4D-01, r^2= 2.6D+00 + MO Center= 1.0D-14, -3.3D-17, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.269775 1 C s 42 -1.269775 6 C s @@ -1486,7 +1486,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 54 0.557648 8 H s 15 0.329000 1 C dzz Vector 46 Occ=0.000000D+00 E= 2.208672D+00 Symmetry=b2 - MO Center= 3.8D-16, -1.2D-16, 3.6D-02, r^2= 1.8D+00 + MO Center= -1.8D-16, 7.5D-17, 3.6D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.288523 4 C dyz 11 -1.091455 1 C dxy @@ -1496,7 +1496,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.100501 4 C py 4 0.025523 1 C py Vector 47 Occ=0.000000D+00 E= 2.221835D+00 Symmetry=a1 - MO Center= 2.2D-15, -1.7D-18, -1.6D-01, r^2= 2.2D+00 + MO Center= 1.7D-15, -1.3D-18, -1.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.663944 1 C dxz 48 -0.663944 6 C dxz @@ -1506,7 +1506,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.414591 4 C dyy 6 0.389316 1 C s Vector 48 Occ=0.000000D+00 E= 2.332996D+00 Symmetry=b1 - MO Center= -9.4D-17, 7.6D-17, -2.0D-01, r^2= 2.4D+00 + MO Center= -4.6D-15, -3.1D-18, -2.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.123845 1 C dxz 48 1.123845 6 C dxz @@ -1516,7 +1516,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 -0.457673 6 C dyy 16 0.433024 2 H s Vector 49 Occ=0.000000D+00 E= 2.459175D+00 Symmetry=a2 - MO Center= -1.2D-15, -3.2D-17, 1.5D-01, r^2= 1.6D+00 + MO Center= 6.5D-16, 2.1D-17, 1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.629339 4 C dxy 11 0.878132 1 C dxy @@ -1526,7 +1526,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.086018 6 C py Vector 50 Occ=0.000000D+00 E= 2.544212D+00 Symmetry=a1 - MO Center= -8.1D-16, -3.0D-17, 7.4D-02, r^2= 2.0D+00 + MO Center= -1.8D-14, -1.6D-17, 7.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.129233 4 C s 6 -1.842098 1 C s @@ -1536,7 +1536,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 -0.679052 6 C dxx 13 0.546774 1 C dyy Vector 51 Occ=0.000000D+00 E= 2.781456D+00 Symmetry=b1 - MO Center= -4.7D-15, -4.8D-19, 1.4D-01, r^2= 1.8D+00 + MO Center= 1.7D-14, 8.9D-20, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -1.986705 4 C dxz 26 1.837413 4 C px @@ -1546,7 +1546,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 0.591318 4 C px 7 0.585709 1 C px Vector 52 Occ=0.000000D+00 E= 2.907000D+00 Symmetry=a1 - MO Center= -2.4D-16, 1.2D-17, 1.4D-01, r^2= 1.8D+00 + MO Center= -8.3D-16, 5.5D-18, 1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.747237 4 C s 12 1.134931 1 C dxz @@ -1556,7 +1556,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 0.527041 1 C px 43 -0.527041 6 C px Vector 53 Occ=0.000000D+00 E= 4.080901D+00 Symmetry=a1 - MO Center= 9.1D-16, -1.7D-18, 6.6D-02, r^2= 1.6D+00 + MO Center= -1.1D-16, 2.0D-18, 6.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.964956 4 C s 2 1.726785 1 C s @@ -1566,7 +1566,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 13 -0.976638 1 C dyy 49 -0.976638 6 C dyy Vector 54 Occ=0.000000D+00 E= 4.156034D+00 Symmetry=b1 - MO Center= -3.6D-14, -8.2D-19, -2.1D-01, r^2= 2.3D+00 + MO Center= -5.2D-14, -1.4D-17, -2.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.112558 1 C s 38 -2.112558 6 C s @@ -1576,7 +1576,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 49 1.301436 6 C dyy 51 1.305459 6 C dzz Vector 55 Occ=0.000000D+00 E= 4.383931D+00 Symmetry=a1 - MO Center= 3.9D-14, 1.2D-18, 1.9D-01, r^2= 1.7D+00 + MO Center= 5.2D-14, 2.2D-18, 1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.212183 4 C s 25 2.210254 4 C s @@ -1642,19 +1642,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000 - 1 1 0 0 0.000000 -0.000000 0.000000 -0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.029417 0.297778 -0.268360 -0.000000 2 2 0 0 -13.057064 -65.484941 -58.407650 110.835527 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 -0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 -0.000000 2 0 2 0 -16.001954 -9.089789 -6.912165 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -12.950424 -20.189863 -19.682288 26.921727 - Parallel integral file used 9 records with 0 large values + Parallel integral file used 14 records with 0 large values @@ -1732,42 +1732,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.2221048180 3.9203211597 0.00D+00 - 2 2.5158058741 1.8009209511 7.85D-01 - 3 2.0298484265 1.6763692530 3.01D-01 - 4 2.0299137638 1.6758126183 3.28D-02 - 5 2.0299156297 1.6758142466 7.96D-04 - 6 2.0299156265 1.6758142475 8.28D-06 - 7 2.0299156263 1.6758142474 6.32D-08 - 8 2.0299156263 1.6758142474 0.00D+00 + 1 6.2221048125 3.9203211801 0.00D+00 + 2 2.4899784549 1.7943101662 7.85D-01 + 3 2.0298351737 1.6762039493 2.79D-01 + 4 2.0299148086 1.6758132210 3.10D-02 + 5 2.0299156371 1.6758142560 4.25D-04 + 6 2.0299156266 1.6758142475 5.52D-06 + 7 2.0299156263 1.6758142474 3.67D-08 + 8 2.0299156263 1.6758142474 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (occ) : - 1 -10.167032 1.000 1( 1.00) - 2 -10.167032 1.000 6( 1.00) - 3 -10.166338 1.000 4( 1.00) - 4 -0.604638 1.000 1( 0.51) 4( 0.49) - 5 -0.604638 1.000 6( 0.51) 4( 0.49) - 6 -0.508921 1.000 6( 0.54) 8( 0.46) - 7 -0.508921 1.000 1( 0.54) 3( 0.46) - 8 -0.506698 1.000 1( 0.54) 2( 0.46) - 9 -0.506698 1.000 6( 0.54) 7( 0.46) - 10 -0.496862 1.000 4( 0.52) 5( 0.48) - 11 -0.254260 1.000 6( 0.78) 4( 0.20) 1( 0.01) - 12 -0.254260 1.000 1( 0.78) 4( 0.20) 6( 0.01) + orbital e(au) occ atom(weight) ... + 1 -10.16703 1.000 1( 1.00) + 2 -10.16703 1.000 6( 1.00) + 3 -10.16634 1.000 4( 1.00) + 4 -0.60464 1.000 1( 0.51) 4( 0.49) + 5 -0.60464 1.000 6( 0.51) 4( 0.49) + 6 -0.50892 1.000 6( 0.54) 8( 0.46) + 7 -0.50892 1.000 1( 0.54) 3( 0.46) + 8 -0.50670 1.000 6( 0.54) 7( 0.46) + 9 -0.50670 1.000 1( 0.54) 2( 0.46) + 10 -0.49686 1.000 4( 0.52) 5( 0.48) + 11 -0.25426 1.000 6( 0.78) 4( 0.20) 1( 0.01) + 12 -0.25426 1.000 1( 0.78) 4( 0.20) 6( 0.01) IBO localization (occ): IBOs will be stored - in file locorb.movecs, number - 1 to 12 - - - IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 - Significant deviations from zero may indicate - elevated numerical noise in the IAO generation + in file locorb.movecs, number 1 to 12 non-zero singular values: 8 @@ -1776,33 +1771,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 4.7031131004 3.3016795118 0.00D+00 - 2 2.3150314351 2.0735786161 6.78D-01 - 3 2.2982830800 2.0448341721 1.35D-01 - 4 2.2982608689 2.0448239504 5.31D-03 - 5 2.2982608435 2.0448237682 8.38D-05 - 6 2.2982608435 2.0448237682 5.35D-06 - 7 2.2982608435 2.0448237681 1.44D-08 - 8 2.2982608435 2.0448237680 3.73D-09 + 1 4.5623249262 3.6088503924 0.00D+00 + 2 2.3358533455 2.1450893210 7.39D-01 + 3 2.2983017791 2.0451686619 2.31D-01 + 4 2.2982608442 2.0448246155 1.33D-02 + 5 2.2982608423 2.0448237688 9.89D-05 + 6 2.2982608423 2.0448237679 9.12D-07 + 7 2.2982608423 2.0448237679 2.96D-08 + 8 2.2982608423 2.0448237679 0.00D+00 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (vir) : - 1 0.106693 0.000 4( 0.59) 1( 0.20) 6( 0.20) - 2 0.440568 0.000 7( 0.53) 6( 0.46) - 3 0.440568 0.000 2( 0.53) 1( 0.46) - 4 0.441301 0.000 8( 0.54) 6( 0.46) - 5 0.441301 0.000 3( 0.54) 1( 0.46) - 6 0.451580 0.000 5( 0.52) 4( 0.48) - 7 0.553018 0.000 4( 0.51) 1( 0.49) - 8 0.553018 0.000 4( 0.51) 6( 0.49) + orbital e(au) occ atom(weight) ... + 1 0.10669 0.000 4( 0.59) 1( 0.20) 6( 0.20) + 2 0.44057 0.000 2( 0.53) 1( 0.46) + 3 0.44057 0.000 7( 0.53) 6( 0.46) + 4 0.44130 0.000 3( 0.54) 1( 0.46) + 5 0.44130 0.000 8( 0.54) 6( 0.46) + 6 0.45158 0.000 5( 0.52) 4( 0.48) + 7 0.55302 0.000 4( 0.51) 6( 0.49) + 8 0.55302 0.000 4( 0.51) 1( 0.49) IBO localization (vir): IBOs will be stored - in file locorb.movecs, number - 13 to 20 + in file locorb.movecs, number 13 to 20 IBO transformation (occ.) written to file ./testjob.lmotrans_A @@ -1821,41 +1816,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.4228858707 4.0514866125 0.00D+00 - 2 2.4932638396 1.9087989589 7.85D-01 - 3 2.3650454255 1.7690811136 3.00D-01 - 4 2.3650454255 1.7685447145 1.97D-02 - 5 2.3650454255 1.7685448937 4.84D-04 - 6 2.3650454255 1.7685448944 4.65D-06 - 7 2.3650454255 1.7685448944 3.73D-08 - 8 2.3650454255 1.7685448944 3.73D-09 + 1 6.4228858636 4.0514866117 0.00D+00 + 2 2.4932638425 1.8953601714 7.85D-01 + 3 2.3650454245 1.7689631580 2.78D-01 + 4 2.3650454245 1.7685446197 2.86D-02 + 5 2.3650454245 1.7685448939 3.29D-04 + 6 2.3650454245 1.7685448943 4.01D-06 + 7 2.3650454245 1.7685448943 1.83D-08 + 8 2.3650454245 1.7685448943 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (occ) : - 1 -10.169001 1.000 4( 1.00) - 2 -10.159296 1.000 6( 1.00) - 3 -10.159296 1.000 1( 1.00) - 4 -0.597440 1.000 4( 0.51) 1( 0.49) - 5 -0.597440 1.000 4( 0.51) 6( 0.49) - 6 -0.500868 1.000 4( 0.52) 5( 0.47) - 7 -0.495381 1.000 1( 0.52) 3( 0.48) - 8 -0.495381 1.000 6( 0.52) 8( 0.48) - 9 -0.493757 1.000 1( 0.52) 2( 0.48) - 10 -0.493757 1.000 6( 0.52) 7( 0.48) - 11 -0.283542 1.000 4( 0.58) 6( 0.21) 1( 0.21) + orbital e(au) occ atom(weight) ... + 1 -10.16900 1.000 4( 1.00) + 2 -10.15930 1.000 6( 1.00) + 3 -10.15930 1.000 1( 1.00) + 4 -0.59744 1.000 4( 0.51) 6( 0.49) + 5 -0.59744 1.000 4( 0.51) 1( 0.49) + 6 -0.50087 1.000 4( 0.52) 5( 0.47) + 7 -0.49538 1.000 1( 0.52) 3( 0.48) + 8 -0.49538 1.000 6( 0.52) 8( 0.48) + 9 -0.49376 1.000 1( 0.52) 2( 0.48) + 10 -0.49376 1.000 6( 0.52) 7( 0.48) + 11 -0.28354 1.000 4( 0.58) 6( 0.21) 1( 0.21) IBO localization (occ): IBOs will be stored - in file locorb.movecs, number - 1 to 11 - - - IBO loc: largest element in C(iao,T) S C(iao) -1: 0.00000000 - Significant deviations from zero may indicate - elevated numerical noise in the IAO generation + in file locorb.movecs, number 1 to 11 non-zero singular values: 9 @@ -1864,40 +1854,58 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter Max. delocal Mean delocal Converge ---- ------------ ------------ -------- - 1 6.1106104110 4.2529669264 0.00D+00 - 2 3.1146608386 2.2563977151 7.53D-01 - 3 2.0217711710 1.9109971975 6.32D-01 - 4 2.0200416670 1.9103211873 2.09D-02 - 5 2.0200397583 1.9103199895 8.22D-04 - 6 2.0200397661 1.9103199885 4.26D-05 - 7 2.0200397661 1.9103199885 2.90D-06 - 8 2.0200397661 1.9103199885 2.06D-07 - 9 2.0200397661 1.9103199885 1.44D-08 - 10 2.0200397661 1.9103199885 0.00D+00 + 1 4.9850951463 4.0099516543 0.00D+00 + 2 2.7728103458 2.2264906928 7.04D-01 + 3 2.0222557451 1.9133971372 3.75D-01 + 4 2.0200452296 1.9103203789 5.04D-02 + 5 2.0200397869 1.9103199860 2.70D-03 + 6 2.0200397663 1.9103199884 1.83D-04 + 7 2.0200397661 1.9103199884 1.22D-05 + 8 2.0200397661 1.9103199884 8.05D-07 + 9 2.0200397661 1.9103199884 5.31D-08 + 10 2.0200397661 1.9103199884 3.73D-09 IBO loc: largest element in C(MO,T) C(MO) -1: 0.00000000 should be zero, for IBOs in the IAO basis - IAO-IBO localized orbitals + IBOs (vir) : - 1 0.059594 0.000 1( 0.77) 4( 0.21) 6( 0.01) - 2 0.059594 0.000 6( 0.77) 4( 0.21) 1( 0.01) - 3 0.446191 0.000 5( 0.52) 4( 0.47) - 4 0.452446 0.000 7( 0.52) 6( 0.48) - 5 0.452446 0.000 2( 0.52) 1( 0.48) - 6 0.453454 0.000 3( 0.52) 1( 0.48) - 7 0.453454 0.000 8( 0.52) 6( 0.48) - 8 0.560559 0.000 1( 0.51) 4( 0.49) - 9 0.560559 0.000 6( 0.51) 4( 0.49) + orbital e(au) occ atom(weight) ... + 1 0.05959 0.000 6( 0.77) 4( 0.21) 1( 0.01) + 2 0.05959 0.000 1( 0.77) 4( 0.21) 6( 0.01) + 3 0.44619 0.000 5( 0.52) 4( 0.47) + 4 0.45245 0.000 2( 0.52) 1( 0.48) + 5 0.45245 0.000 7( 0.52) 6( 0.48) + 6 0.45345 0.000 8( 0.52) 6( 0.48) + 7 0.45345 0.000 3( 0.52) 1( 0.48) + 8 0.56056 0.000 1( 0.51) 4( 0.49) + 9 0.56056 0.000 6( 0.51) 4( 0.49) IBO localization (vir): IBOs will be stored - in file locorb.movecs, number - 12 to 20 + in file locorb.movecs, number 12 to 20 IBO transformation (occ.) written to file ./testjob.lmotrans_B + IAO-based populations + ---------------------------- + + Atom # Charge + --------- ---------------- + C 1 -0.121 + H 2 0.054 + H 3 0.057 + C 4 -0.031 + H 5 0.050 + C 6 -0.121 + H 7 0.054 + H 8 0.057 + ---------------------------- + sum 0.000 + + IAOs saved to file iaos.movecs (20 orbitals) + Exiting Localization driver routine ------------- @@ -1907,19 +1915,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Center of charge (in au) is the expansion point X = -0.0000000 Y = 0.0000000 Z = -0.0000000 - Dipole moment 0.0294172911 A.U. + Dipole moment 0.0294172915 A.U. DMX 0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ 0.0294172911 DMZEFC 0.0000000000 + DMZ 0.0294172915 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.0294172911 A.U. + Total dipole 0.0294172915 A.U. - Dipole moment 0.0747718610 Debye(s) + Dipole moment 0.0747718621 Debye(s) DMX 0.0000000000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ 0.0747718610 DMZEFC 0.0000000000 + DMZ 0.0747718621 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.0747718610 DEBYE(S) + Total dipole 0.0747718621 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -1943,11 +1951,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 57 + maximum number of blocks 25 57 current total bytes 0 0 - maximum total bytes 6057992 22514728 - maximum total K-bytes 6058 22515 - maximum total M-bytes 7 23 + maximum total bytes 3207056 22514744 + maximum total K-bytes 3208 22515 + maximum total M-bytes 4 23 CITATION @@ -2003,4 +2011,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 1.0s wall: 1.0s + Total times cpu: 0.9s wall: 0.9s diff --git a/src/property/hnd_vec_write.F b/src/property/hnd_vec_write.F index fe045af76f..472dd4cc45 100644 --- a/src/property/hnd_vec_write.F +++ b/src/property/hnd_vec_write.F @@ -64,6 +64,15 @@ c name continue ! let's hope the file name is OK ... end if +c ... jochen: nwchem gives an error if the number of MOs in subroutine +c argument nmo, and more importantly the column dimensions of GA vectors +c is smaller than what's in the movecs file from the SCF. The following +c small code block is intended to fix this + + if (nmo.lt.nmo_molec(1) .or. nmo.lt.nmo_molec(2)) then + nmo_molec(:) = nmo + end if + c write (luout,*) 'writing localized MOs to file ',trim(movecs) if (.not. movecs_write(rtdb, basis, filename, diff --git a/src/property/ibo_localization.F b/src/property/ibo_localization.F index 269a51fd8d..492c08866b 100644 --- a/src/property/ibo_localization.F +++ b/src/property/ibo_localization.F @@ -1,6 +1,8 @@ - subroutine ibo_localization(rtdb, geom, ltyp, basis, g_movecs, - & nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, list) + subroutine ibo_localization(rtdb, geom, ltyp, basis, + & g_smat, g_movecs, + & nocc, nvir, nmo, nbf, natoms, eval, occ, c, pop, cpop, list, + & have_iao, g_iao, have_mbs, minbas) c ================================================================= c IAO construction and generation of occupied or virtual IBOs. @@ -43,18 +45,19 @@ c subroutine arguments: integer rtdb, geom, basis character*(3) ltyp - integer g_movecs + integer g_smat, g_movecs, g_iao integer nocc, nvir, nmo, nbf, natoms double precision eval(nbf), occ(nbf), c(nbf,2) - double precision pop(natoms) + double precision pop(natoms), cpop(natoms) integer list(natoms) + logical have_iao, have_mbs + integer minbas c local GA handles: integer g_s2, g_s12, g_p12, g_p21 - integer g_ctilde, g_iao, g_mo + integer g_ctilde, g_mo integer g_temp, g_tmp1, g_tmp2, g_cib, g_u, g_vt - integer g_smat c local variables: @@ -74,8 +77,7 @@ c local variables: integer & mnbf, iao_mxprim, iao_mxang, iao_mxcont, - & iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells, - & minbas + & iao_mxnbf_cn, iao_mxnbf_ce, iao_nshells double precision minval, swap integer l_val, k_val @@ -86,53 +88,69 @@ c local variables: integer ga_create_atom_blocked external ga_create_atom_blocked - character*(16) pname + character*(16) pname, st1, st2 c ================================================================= pname = 'ibo_localization' - dbg = 0 - master = ga_nodeid().eq.0 + dbg = 0 ! set >0 for code development + master = ga_nodeid().eq.0 ! running on master node? debug = (dbg>0) .and. master ! .true. during development if (ltyp.ne.'occ' .and. ltyp.ne.'vir') call errquit & (pname//': loc. type unknown', 0, BASIS_ERR) if(debug) then - if (ltyp.eq.'occ') write (luout,*) - & 'entering occupied IBO localization' - if (ltyp.eq.'vir') write (luout,*) - & 'entering virtual IBO localization' - end if + write(luout,*) 'entering IBO localization '//ltyp + if (have_iao) then + write(luout,*) 'IAOs already available. skipping...' + else + write(luout,*) 'IAOs need to be generated.' + end if + if (have_mbs) then + write(luout,*) 'minbas already available. skipping...' + else + write(luout,*) 'minbas needs to be generated.' + end if + end if ! debug if (.not. geom_num_core(rtdb, geom, 'ddscf', ncore)) ncore = 0 if (debug) write (luout,*) 'ncore = ',ncore +c copy the occupied CMOs to g_mo. Maybe needed later + if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo', + & nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR) + + call ga_copy_patch('n', + & g_movecs, 1, nbf, 1, nocc, + & g_mo, 1, nbf, 1, nocc) + + if (debug) write (luout,*) 'movecs(occ) -> mo' -c ------------------------------ -c construct IAOs in the AO basis -c ------------------------------ +c ------------------------------------------ +c create or query the minimal basis (minbas) +c ------------------------------------------ c Note: c Basis 1 is the AO basis used in the SCF calculation -c Basis 2 is the minimal auxiliary basis +c Basis 2 is minbas -c AO Overlap Matrix S1 -> g_smat: +c minbas overlap S2 -> g_s2 basis needs to defined in +c the input as "iao basis" - g_smat = ga_create_atom_blocked(geom, basis, 'loc:smat') - call ga_zero(g_smat) - call int_1e_ga(basis, basis, g_smat, 'overlap', .false.) + if (.not.have_mbs) then + if (.not. bas_create(minbas, 'iao basis')) + & call errquit(pname//': cannot create iao bas', 86, BASIS_ERR) + have_mbs = .true. + if (debug) write(luout,*) 'minbas created: ',minbas + else + if (debug) write(luout,*) 'minbas used is: ',minbas + end if -c auxiliary basis overlap S2 -> g_s2 basis needs to defined in -c the input as "iao basis". we will now create the basis here and -c then calculate the overlap and the mixed ao-iao basis overlap -c S12 - - if (.not. bas_create(minbas, 'iao basis')) - & call errquit(pname//': cannot create iao bas', 86, BASIS_ERR) +c load information about minbas if (.not. bas_rtdb_load(rtdb, geom, minbas, 'iao basis')) & call errquit(pname//': iao basis not present', 86, BASIS_ERR) @@ -168,6 +186,12 @@ c here and exit with an error if nbf < mnbf if (nbf.lt.mnbf) call errquit & (pname//': nbf < mnbf. cannot handle!', 66, UNKNOWN_ERR) +c -------------------------------------------------------- +c construct IAOs in the AO basis if we don't have them yet +c -------------------------------------------------------- + + if (have_iao) goto 1000 + c create overlap for minbas, and the mixed basis-minbas c overlap S12. c Then we calculate the projectors P12 and P21 @@ -242,25 +266,14 @@ c P21 is no longer needed if (.not. ga_destroy(g_p21)) & call errquit(pname//': ga_destroy failed g_p21',61, GA_ERR) -c construct IAOS from occ. MOs: - -c copy the relevant CMOs to g_mo - - if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:g_mo', - & nbf, 0, g_mo)) call errquit(pname//': g_mo',0, GA_ERR) - - call ga_copy_patch('n', - & g_movecs, 1, nbf, 1, nocc, - & g_mo, 1, nbf, 1, nocc) - - if (debug) write (luout,*) 'movecs(occ) -> mo' +c construct IAOS from occ. MOs stored in g_mo: c create C-tilde from Appendix C of Knizia's IBO paper. g_temp c holds P12 * P21; we won't need it after the next matrix c multiplication if (.not. ga_create(MT_DBL, nbf, nocc, 'loc:ctilde', - & nbf, 0, g_ctilde)) call errquit('loc_driver: sc',0, GA_ERR) + & nbf, 0, g_ctilde)) call errquit(pname//': sc',0, GA_ERR) call ga_dgemm('n', 'n', nbf, nocc, nbf, & 1.0d0, g_temp, g_mo, 0.0d0, g_ctilde) @@ -391,6 +404,11 @@ c g_p12 no longer needed if (.not. ga_destroy(g_p12)) & call errquit(pname//': ga_destroy failed g_p12',61, GA_ERR) + have_iao = .true. + +c we jump here in case IAOs were already created + 1000 continue + c --------------------------------------------------------------- c IAOs are now in array g_iao. Next, generate occupied or virtual c IBOs, depending on the input settings (ltyp) @@ -404,10 +422,6 @@ c ----------------------- c note: g_mo already holds the occupied MOs - if (debug) then - write(luout,*) 'movecs(occ) -> mo' - end if - c few more sanity check, just in case if (nocc.gt.mnbf) call errquit & (pname//': nocc > mnbf', 66, UNKNOWN_ERR) @@ -446,6 +460,8 @@ c save a copy of the starting MOs for later c perform localization of the MOs in IAO basis: + if (debug) write(luout,*) 'calling loc. with parameters ', + & minbas, nocc, nbf, mnbf, natoms call localizeIBO(minbas, c, g_cib, nocc, nbf, mnbf, & natoms) @@ -493,9 +509,11 @@ c via C(iao,T) S C(MO), store in g_tmp2 (and keep the array) call ga_dgemm('n', 'n', nbf, nvir, nbf, & 1.0d0, g_smat, g_mo, 0.0d0, g_tmp1) + if(debug) write (luout,*) 'smat*mo -> tmp1' call ga_dgemm('t', 'n', mnbf, nvir, nbf, & 1.0d0, g_iao, g_tmp1, 0.0d0, g_tmp2) + if(debug) write (luout,*) 'iao*tmp1 -> tmp2' if (.not. ga_destroy(g_tmp1)) & call errquit(pname//': ga_destroy failed g_tmp1',0, GA_ERR) @@ -591,6 +609,8 @@ c dellocate memory used for SVD c perform localization of the MOs in IAO basis: + if (debug) write(luout,*) 'calling loc. with parameters ', + & minbas, nsing, nbf, mnbf, natoms call localizeIBO(minbas, c, g_cib, nsing, nbf, mnbf, & natoms) @@ -602,6 +622,10 @@ c calculate the localization transform. The starting MOs were c saved in g_tmp2 in the IAO basis c CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1 + noff = 0 ! initialize so some compilers stay happy + n1 = 0 + n2 = 0 + if (ltyp.eq.'occ') then if (.not. ga_create(MT_DBL, nocc, nocc, 'loc:tmp1', @@ -628,6 +652,8 @@ c CMOs(iao,T) * LMOs(iao) = localization transform -> g_tmp1 call ga_dgemm('t', 'n', nvir, nsing, mnbf, & 1.0d0, g_tmp2, g_cib, 0.0d0, g_tmp1) + else + call errquit(pname//': ltyp wrong',0, GA_ERR) end if ! ltyp if(noff+n1 > nbf) call errquit (pname// @@ -726,11 +752,13 @@ c copy the IBOs into the relevant part of movecs c Analyze localization of each MO: per LMO, a list of atomic c populations is printed in decreasing magnitude, with the -c polulations in parentheses. This code is equivalent to the on +c populations in parentheses. This code is equivalent to the one c found in the Pipek-Mezey localization routine if (master) then - write(luout,'(/1x,a/)') 'IAO-IBO localized orbitals' + write(luout,'(/1x,a/)') 'IBOs ('//ltyp//') :' + write(luout,*) + & 'orbital e(au) occ atom(weight) ...' do s = 1, n2 call ga_get(g_cib, 1, mnbf, s, s, c(1,1), 1) nlist = 0 @@ -742,6 +770,12 @@ c found in the Pipek-Mezey localization routine do u = bflo, bfhi qas = qas + c(u,1)*c(u,1) end do + +c save cumulative IAO populations for later use: + if(ltyp.eq.'occ') then + cpop(a) = cpop(a) + qas + end if + if (abs(qas) .gt. 0.01d0) then nlist = nlist + 1 list(nlist) = a @@ -762,31 +796,24 @@ c found in the Pipek-Mezey localization routine end do write(luout,9002) s, eval(s+noff), & occ(s+noff),(list(a), pop(a), a=1,nlist) - 9002 format(i5, 1x, f14.6,1x, f5.3, 1x,100(2x,i4,'(',f5.2,')')) - end do + 9002 format(i8, 1x, f13.5,1x, f5.3,1x,100(2x,i5,'(',f5.2,')')) + end do ! loop s write(luout,*) call util_flush(luout) - end if + + end if ! master if (.not. ga_destroy(g_cib)) & call errquit(pname//': ga_destroy failed g_cib',0, GA_ERR) -c deallocate remaining arrays that are no longer needed + call ga_brdcst(MT_DBL,cpop,natoms,0) - if (.not. ga_destroy(g_iao)) call errquit( - & pname//': error destroying g_iao',0, GA_ERR) +c deallocate remaining arrays that are no longer needed, +c write a summary about the IBOs stored on file, and return if (.not. ga_destroy(g_mo)) call errquit( & pname//': error destroying g_mo',0, GA_ERR) -c smat not needed anymore - if (.not. ga_destroy(g_smat)) call errquit( - & pname//': error destroying g_smat',0, GA_ERR) - -c destroy minimal basis (iao basis) - if (.not.bas_destroy(minbas)) - & call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR) - if (ltyp.eq.'occ') then n1 = 1 n2 = nocc @@ -795,11 +822,17 @@ c destroy minimal basis (iao basis) n2 = nocc + nsing end if - if (master) write(luout, - & '(/1x,a,a,a/1x,a/1x,i10,2x,a,1x,i10/)') - & 'IBO localization (',ltyp,'): IBOs will be stored', - & 'in file locorb.movecs, number ',n1, 'to', n2 + write(st1,'(i0)') n1 + write(st2,'(i0)') n2 + if (master) write(luout, + & '(/1x,a,a,a/1x,a,1x,a,1x,a,1x,a/)') + & 'IBO localization (',ltyp,'): IBOs will be stored', + & 'in file locorb.movecs, number', + & trim(st1), 'to', trim(st2) + + call ga_sync() + return end @@ -946,8 +979,8 @@ c ----------------------------------------------------------------- end if - call ga_sync() - call ga_brdcst(1,values,nsing*8,0) +c call ga_sync() + call ga_brdcst(MT_DBL,values,nsing*8,0) call ga_sync() end diff --git a/src/property/localization_driver.F b/src/property/localization_driver.F index 8860c38dfe..b8b11ef6d5 100644 --- a/src/property/localization_driver.F +++ b/src/property/localization_driver.F @@ -46,12 +46,12 @@ c subroutine arguments: c local GA handles: integer g_uc(4), g_smat, g_sc, g_t integer g_movecs(2), g_cmo(2), g_temp, g_tmp1, g_tmp2 - integer g_sc0 + integer g_sc0, g_iao(2) c MA variables: integer l_c, k_c, l_sc, k_sc, l_eval, k_eval, l_occ, k_occ integer l_dip(3), k_dip(3) - integer l_pop, k_pop, l_list, k_list + integer l_pop, k_pop, l_cpop, k_cpop, l_list, k_list integer l_iloc, k_iloc c other local variables: @@ -87,7 +87,10 @@ c other local variables: external file_write_ga logical debug, master - logical oprint + logical oprint, have_iao(2), have_mbs + data have_iao(1), have_iao(2)/.false.,.false./ + integer minbas + data have_mbs/.false./ integer ga_create_atom_blocked external ga_create_atom_blocked @@ -98,6 +101,9 @@ c other local variables: character*(19) pname character*(3) ltyp + character*(16) tag + double precision atxyz(3), q_nuc, q_mol + c ================================================================== pname = 'localization_driver' @@ -591,12 +597,23 @@ c allocate memory if (.not. ma_push_get(mt_dbl, natoms, 'pop', l_pop, k_pop)) & call errquit(pname//': loc:pop', 0, MA_ERR) + if (.not. ma_push_get(mt_dbl, natoms*nspin,'cpop', + & l_cpop,k_cpop)) + & call errquit(pname//': loc:cpop', 0, MA_ERR) + if (.not. ma_push_get(mt_int, natoms, 'list', l_list, & k_list)) call errquit(pname//': loc:list', 0, MA_ERR) if (.not. ga_create(MT_DBL, nbf, nmo, 'loc:sc0', & nbf, 0, g_sc0)) call errquit(pname//' ibo: sc0',0, GA_ERR) +c initialize cumulative IAO populations with zeros + do i=1,natoms*nspin + dbl_mb(k_cpop+i-1)=0.0d0 + enddo + +c begin loop over spins + do ispin = 1,nspin if (nspin.eq.1) then @@ -626,49 +643,63 @@ c the localization transformation later for this spin call ga_dgemm('n', 'n', nbf, nmo, nbf, $ 1.0d0, g_smat, g_movecs(ispin), 0.0d0, g_sc0) - if (loc_opt.eq.0) then +c note: upon first run of the IBO loc., we need to create the +c set of IAOs and the minimal basis (minbas). In a subsequent +c run, this is not required again. the corresponsing variable +c have_iao(ispin) is initialized as .false. in the declarations +c block of this routine. The GA g_iao(ispin) is allocated in +c routine ibo_localization and deallocated here. Likewise, +c minbas is created in ibo_localization but needs to be +c destroyed here. + + have_mbs = .false. + +c localize occupied MOs: + + if (loc_opt.eq.0 .or. loc_opt.eq.2) then ltyp = 'occ' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_smat, & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + & dbl_mb(k_pop), + & dbl_mb(k_cpop+(ispin-1)*natoms), + & int_mb(k_list), + & have_iao(ispin), g_iao(ispin), have_mbs, minbas) - else if (loc_opt.eq.1) then + if (debug) write (luout,*) + & pname//': back from ibo_localization (occ)' + + end if + +c localize virtual MOs: + + if(loc_opt.eq.1 .or. loc_opt.eq.2) then ltyp = 'vir' + call ibo_localization(rtdb, geom, ltyp, basis, + & g_smat, & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, & dbl_mb(k_eval+(ispin-1)*nbf), & dbl_mb(k_occ+(ispin-1)*nbf), & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + & dbl_mb(k_pop), + & dbl_mb(k_cpop+(ispin-1)*natoms), + & int_mb(k_list), + & have_iao(ispin), g_iao(ispin), have_mbs, minbas) - else if(loc_opt.eq.2) then - ltyp = 'occ' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + if (debug) write (luout,*) + & pname//': back from ibo_localization (vir)' - ltyp = 'vir' - call ibo_localization(rtdb, geom, ltyp, basis, - & g_movecs(ispin),nocc,nvir, nmo, nbf, natoms, - & dbl_mb(k_eval+(ispin-1)*nbf), - & dbl_mb(k_occ+(ispin-1)*nbf), - & dbl_mb(k_c), - & dbl_mb(k_pop), int_mb(k_list)) + end if - else - call errquit(pname//': loc_opt out of range',loc_opt, - & UNKNOWN_ERR) - - end if ! loc_opt - - if (debug) write (luout,*) - & pname//': back from ibo_localization' +c destroy minimal basis (iao basis), it was created in +c routine ibo_localization + if (.not.bas_destroy(minbas)) + & call errquit(pname//'iao bas_destroy failed',0,BASIS_ERR) c write transformation for this spin to scratch file c (occ-occ transformation only) @@ -704,12 +735,97 @@ c (occ-occ transformation only) end if ! save lmotrans for occ MOs - end do ! ispin + end do ! ispin + +c Print IAO population-based atomic charges: + + if (.not. rtdb_get(rtdb, 'charge', mt_dbl, 1, q_mol)) + & q_mol = 0.0d0 + + if(master .and. loc_opt.ne.1) then + write(luout,'(/10x,a)') " IAO-based populations " + write(luout, '(10x,a)') "----------------------------" + + write(luout,'(/10x,a)') "Atom # Charge" + write(luout, '(10x,a)') "--------- ----------------" + + do i=1,natoms +c fetch nuclear charge for this atom + if (.not.geom_cent_get(geom, i, tag, atxyz, q_nuc)) + & call errquit ( + & pname//': cannot get atom info iao chg',1, + & UNKNOWN_ERR) - if (.not. ga_destroy(g_smat)) call errquit( - & pname//' ibo: error destroying g_smat',1, GA_ERR) - if (.not. ga_destroy(g_sc0)) call errquit( - & pname//' ibo: error destroying g_sc0',1, GA_ERR) +c IAO atomic charges: + rtmp = -dbl_mb(k_cpop+i-1) + if (nspin.eq.1) rtmp = rtmp * 2.0d0 + rtmp = rtmp + q_nuc + if (nspin.eq.2) rtmp = rtmp - dbl_mb(k_cpop+i-1+natoms) + write(luout, '(t11,a,t14,i6,t23,f10.3)') trim(tag),i, rtmp + dbl_mb(k_pop+i-1) = rtmp + end do ! i=1,natoms + write(luout, '(10x,a)') "----------------------------" + +c Now the IAO populations are in k_pop MA array. +c Check if total charge = population; print warning if not. +c Use q_nuc to store the total charge temporarily + + q_nuc = 0.0d0 + do i=1,natoms + q_nuc = q_nuc + dbl_mb(k_pop+i-1) + end do + write(luout, '(t11, a3, t23, f10.3/)') 'sum', q_nuc + + if (dabs(q_mol - q_nuc).gt.1e-8) then + write(luout,'(/1x,a,1x,a/)') + & "WARNING: sum of IAO-population based atomic", + & "charges not equal to total mol. charge in RTDB" + write(luout,*) "mol charge:", q_mol + write(luout,*) "sum of atomic charges", q_nuc + end if + end if ! master + +c save IAOs to an 'movecs' file in case we want to +c visualize them + + alo(:) = 0 + ahi(:) = 0 + do ispin = 1,nspin + call ga_inquire (g_iao(ispin), info, alo(ispin), ahi(ispin)) + if (debug) write(luout,*) + & 'g_iao dims:', alo(ispin), ahi(ispin) + end do + + if (nspin.eq.2 .and. ahi(1).ne.ahi(2)) then + if (master) then + write(luout,'(1x,a/1x,a/1x,a)') + & 'Warning: The IAO sets for the two spins do not have', + & 'the same column dimension. Unable to save iaos.movecs.', + & 'You probably want to check what went wrong !' + end if + else + + call hnd_vec_write(rtdb,geom,basis,nbf,nclosed,nopen, + & nvirt,scftyp,g_iao,dbl_mb(k_occ), + & dbl_mb(k_eval),ahi(1), 'iaos.movecs') + + write(tag,'(i0)') ahi(1) + if (master) write(luout,'(1x,a,a,a)') + & 'IAOs saved to file iaos.movecs (',trim(tag),' orbitals)' + + end if + +c clean up arrays. g_iao(ispin) was allocated in routine +c ibo_localization + + do ispin = 1,nspin + if (.not. ga_destroy(g_iao(ispin))) call errquit( + & pname//': error destroying g_iao',ispin, GA_ERR) + end do ! ispin + if (.not. ga_destroy(g_smat)) call errquit( + & pname//' ibo: error destroying g_smat',1, GA_ERR) + if (.not. ga_destroy(g_sc0)) call errquit( + & pname//' ibo: error destroying g_sc0',1, GA_ERR) end if ! loctype